iterations/neb0_image04_iter69_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 2024.09.19 23:37:44
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 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.064- 13 2.33 30 2.36 16 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.337 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.70
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 2.33 15 2.36 35 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 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.41
21 0.095 0.229 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 2.35 25 2.36 4 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 0.434- 43 1.65 6 2.36 27 2.37 38 2.39
27 0.607 0.538 0.309- 52 1.68 5 2.36 30 2.37 26 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 0.193- 25 2.34 7 2.36 28 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 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 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 0.812- 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 2.36 17 2.36
37 0.599 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.564- 23 2.37 40 2.38 20 2.38 26 2.39
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 2.37 34 2.39
42 0.605 0.660 0.738- 77 1.59 75 1.59 56 1.64 74 1.71
43 0.353 0.594 0.520- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 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 0.123 0.599 0.752- 63 0.97 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 0.594 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 0.593 0.595 0.743- 42 1.64 37 1.65
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 0.594 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 0.107- 47 1.01
63 0.025 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.937 0.623 0.517- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 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 0.683 0.175 0.655- 58 1.01
73 0.433 0.746 0.656- 79 1.01
74 0.473 0.686 0.626- 11 1.70 42 1.71
75 0.806 0.675 0.719- 42 1.59
76 0.366 0.679 0.385- 11 1.58
77 0.557 0.680 0.873- 42 1.59
78 0.132 0.669 0.547- 11 1.62
79 0.418 0.785 0.674- 73 1.01
80 0.584 0.740 0.524-
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)
0.848415150 0.307264960 0.063026250
0.848527320 0.385325070 0.444924970
0.098426240 0.307092380 0.193243040
0.098291330 0.383391370 0.318114960
0.856274860 0.541003140 0.436842000
0.102963110 0.537310810 0.307029530
0.850061280 0.458861840 0.064496130
0.845283230 0.229288640 0.442170670
0.099188870 0.458350220 0.192425890
0.095189560 0.228550200 0.314039630
0.336515090 0.658231520 0.520976140
0.848955060 0.307723740 0.564582060
0.849394720 0.383942730 0.938949170
0.099061990 0.308279510 0.693757320
0.099265750 0.386392050 0.812203270
0.851245330 0.537881910 0.949394690
0.101733230 0.541629470 0.824809460
0.849920030 0.464038650 0.562773340
0.845201670 0.228483790 0.942555050
0.098889530 0.465107330 0.693410620
0.095328440 0.229446070 0.814690580
0.348307120 0.306999170 0.063035730
0.348856920 0.385286210 0.444266260
0.598277880 0.307233420 0.193305410
0.599110280 0.383644690 0.317869190
0.353634140 0.539872360 0.434072180
0.606688540 0.538210830 0.308708850
0.350895850 0.457993810 0.067112770
0.345224080 0.229289880 0.442008330
0.602105420 0.458925800 0.193355210
0.595231790 0.228605660 0.314044110
0.348647020 0.307772790 0.564136900
0.349047660 0.383615690 0.939277670
0.598596720 0.307919680 0.693379320
0.599224240 0.385803630 0.812397890
0.351007360 0.536752710 0.952249000
0.598793750 0.540187610 0.823840910
0.348945840 0.463623450 0.563547050
0.345111850 0.228382770 0.942681910
0.599642320 0.464191590 0.692658910
0.595061710 0.229252680 0.814728460
0.605041830 0.659989490 0.738178800
0.353425650 0.593766670 0.519716650
0.110705500 0.589759520 0.211897720
0.334153860 0.178063190 0.541182370
0.083887960 0.176897150 0.216020880
0.362975120 0.588928740 0.047829510
0.123151580 0.598684670 0.752448490
0.334014590 0.176863700 0.041056090
0.084211200 0.178557860 0.714580460
0.854381190 0.593513730 0.527598710
0.614407440 0.590052360 0.212042900
0.834061590 0.178069920 0.541377860
0.584178500 0.176947370 0.216002650
0.861814120 0.590201810 0.044728800
0.592787390 0.595411480 0.742616840
0.834059140 0.176942580 0.040929640
0.584159810 0.178310140 0.714754760
0.011069260 0.593506550 0.151443280
0.933292490 0.174668610 0.601519920
0.182852670 0.173253760 0.155889600
0.262111320 0.593924060 0.106540240
0.025493260 0.622478110 0.737392750
0.932998880 0.173340120 0.101121190
0.183580630 0.174926970 0.654627230
0.937167180 0.622699620 0.517081550
0.513123200 0.594089880 0.152893950
0.433401980 0.174480520 0.601216860
0.683090770 0.173388700 0.155780410
0.761619880 0.594237560 0.104734670
0.432998340 0.173331780 0.101224190
0.683486470 0.174809610 0.654705000
0.432752670 0.746278170 0.655631320
0.472752460 0.685865430 0.626260720
0.805634180 0.674629850 0.719069440
0.365717270 0.678628750 0.384735160
0.557046540 0.679794160 0.873122710
0.131976720 0.668797270 0.547117990
0.417671610 0.785189640 0.673730260
0.584246040 0.739994990 0.524359050
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)
0.84841515 0.30726496 0.06302625
0.84852732 0.38532507 0.44492497
0.09842624 0.30709238 0.19324304
0.09829133 0.38339137 0.31811496
0.85627486 0.54100314 0.43684200
0.10296311 0.53731081 0.30702953
0.85006128 0.45886184 0.06449613
0.84528323 0.22928864 0.44217067
0.09918887 0.45835022 0.19242589
0.09518956 0.22855020 0.31403963
0.33651509 0.65823152 0.52097614
0.84895506 0.30772374 0.56458206
0.84939472 0.38394273 0.93894917
0.09906199 0.30827951 0.69375732
0.09926575 0.38639205 0.81220327
0.85124533 0.53788191 0.94939469
0.10173323 0.54162947 0.82480946
0.84992003 0.46403865 0.56277334
0.84520167 0.22848379 0.94255505
0.09888953 0.46510733 0.69341062
0.09532844 0.22944607 0.81469058
0.34830712 0.30699917 0.06303573
0.34885692 0.38528621 0.44426626
0.59827788 0.30723342 0.19330541
0.59911028 0.38364469 0.31786919
0.35363414 0.53987236 0.43407218
0.60668854 0.53821083 0.30870885
0.35089585 0.45799381 0.06711277
0.34522408 0.22928988 0.44200833
0.60210542 0.45892580 0.19335521
0.59523179 0.22860566 0.31404411
0.34864702 0.30777279 0.56413690
0.34904766 0.38361569 0.93927767
0.59859672 0.30791968 0.69337932
0.59922424 0.38580363 0.81239789
0.35100736 0.53675271 0.95224900
0.59879375 0.54018761 0.82384091
0.34894584 0.46362345 0.56354705
0.34511185 0.22838277 0.94268191
0.59964232 0.46419159 0.69265891
0.59506171 0.22925268 0.81472846
0.60504183 0.65998949 0.73817880
0.35342565 0.59376667 0.51971665
0.11070550 0.58975952 0.21189772
0.33415386 0.17806319 0.54118237
0.08388796 0.17689715 0.21602088
0.36297512 0.58892874 0.04782951
0.12315158 0.59868467 0.75244849
0.33401459 0.17686370 0.04105609
0.08421120 0.17855786 0.71458046
0.85438119 0.59351373 0.52759871
0.61440744 0.59005236 0.21204290
0.83406159 0.17806992 0.54137786
0.58417850 0.17694737 0.21600265
0.86181412 0.59020181 0.04472880
0.59278739 0.59541148 0.74261684
0.83405914 0.17694258 0.04092964
0.58415981 0.17831014 0.71475476
0.01106926 0.59350655 0.15144328
0.93329249 0.17466861 0.60151992
0.18285267 0.17325376 0.15588960
0.26211132 0.59392406 0.10654024
0.02549326 0.62247811 0.73739275
0.93299888 0.17334012 0.10112119
0.18358063 0.17492697 0.65462723
0.93716718 0.62269962 0.51708155
0.51312320 0.59408988 0.15289395
0.43340198 0.17448052 0.60121686
0.68309077 0.17338870 0.15578041
0.76161988 0.59423756 0.10473467
0.43299834 0.17333178 0.10122419
0.68348647 0.17480961 0.65470500
0.43275267 0.74627817 0.65563132
0.47275246 0.68586543 0.62626072
0.80563418 0.67462985 0.71906944
0.36571727 0.67862875 0.38473516
0.55704654 0.67979416 0.87312271
0.13197672 0.66879727 0.54711799
0.41767161 0.78518964 0.67373026
0.58424604 0.73999499 0.52435905
position of ions in cartesian coordinates (Angst):
6.50149014 7.78185383 0.68303186
6.50234971 9.75881979 4.82176758
0.75425012 7.77748303 2.09422507
0.75321629 9.70984651 3.44749453
6.56171988 13.70155372 4.73417033
0.78901661 13.60804104 3.32735884
6.51410459 11.62122673 0.69896133
6.47748992 5.80700995 4.79191852
0.76009423 11.60826934 2.08536940
0.72944712 5.78830808 3.40332912
2.57874879 16.67050312 5.64595388
6.50562752 7.79347298 6.11852258
6.50899668 9.72381037 10.17563628
0.75912194 7.80754853 7.51842845
0.76068337 9.78584234 8.80205801
6.52317809 13.62250483 10.28883710
0.77959191 13.71741628 8.93867457
6.51302218 11.75233566 6.09892101
6.47686492 5.78662616 10.21471414
0.75780036 11.77940126 7.51467118
0.73051137 5.81099706 8.82901364
2.66911229 7.77512238 0.68313460
2.67332546 9.75783561 4.81462897
4.58466322 7.78105504 2.09490099
4.59104199 9.71626215 3.44483106
2.70993378 13.67291536 4.70415307
4.64911495 13.63083512 3.34555807
2.68894999 11.59924283 0.72731854
2.64548665 5.80704136 4.79015919
4.61399404 11.62284660 2.09544068
4.56132073 5.78971267 3.40337767
2.67171698 7.79471523 6.11369826
2.67478712 9.71552769 10.17919632
4.58710653 7.79843540 7.51433197
4.59191527 9.77093989 8.80416716
2.68980450 13.59390648 10.31977000
4.58861639 13.68089945 8.92817814
2.67400687 11.74182022 6.10730590
2.64462662 5.78406771 10.21608896
4.59511906 11.75620905 7.50652470
4.56001739 5.80609922 8.82942415
4.63649605 16.71502582 7.99983558
2.70833610 15.03785344 5.63230446
0.84834732 14.93636756 2.29639069
2.56065444 4.50966396 5.86493405
0.64284183 4.48013260 2.34107444
2.78151464 14.91532705 0.51834084
0.94372287 15.16240769 8.15447992
2.55958720 4.47928544 0.44493552
0.64531885 4.52219207 7.74409424
6.54720850 15.03144743 5.71772440
4.70826565 14.94378408 2.29796404
6.39149737 4.50983441 5.86705263
4.47661826 4.48140448 2.34087688
6.60416778 14.94756908 0.48473764
4.54258905 15.07951022 8.04793178
6.39147860 4.48128317 0.44356515
4.47647504 4.51591827 7.74598317
0.08482485 15.03126559 1.64123020
7.15191368 4.42369215 6.51882777
1.40121830 4.38785938 1.68941613
2.00858526 15.04183953 1.15460428
0.19535740 15.76500511 7.99131695
7.14966372 4.39004655 1.09587663
1.40679673 4.43023543 7.09436549
7.18160582 15.77061512 5.60374720
3.93211439 15.04603912 1.65695149
3.32120271 4.41892855 6.51554343
5.23459288 4.39127689 1.68823281
5.83636930 15.04977929 1.13503685
3.31810958 4.38983533 1.09699287
5.23762517 4.42726314 7.09520831
3.31622699 18.90039019 7.10524708
3.62274938 17.37036505 6.78695025
6.17365528 17.08581051 7.79274248
2.80252801 17.18708745 4.16947496
4.26870334 17.21660285 9.46225782
1.01135080 16.93809342 5.92925991
3.20065931 19.88586986 7.30139000
4.47713583 18.74126112 5.68261536
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2350
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 : 1704
total energy-change (2. order) : 0.2091427E+04 (-0.1160971E+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 = 22822.77737964
-Hartree energ DENC = -37003.10786466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74222304
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00290539
eigenvalues EBANDS = -538.07519544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.42680086 eV
energy without entropy = 2091.42389547 energy(sigma->0) = 2091.42583239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231093E+04 (-0.2141683E+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 = 22822.77737964
-Hartree energ DENC = -37003.10786466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74222304
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00996776
eigenvalues EBANDS = -2769.15533403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.66621088 eV
energy without entropy = -139.65624312 energy(sigma->0) = -139.66288829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3248144E+03 (-0.3204814E+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 = 22822.77737964
-Hartree energ DENC = -37003.10786466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74222304
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03056310
eigenvalues EBANDS = -3093.94909175
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.48056394 eV
energy without entropy = -464.45000084 energy(sigma->0) = -464.47037624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1278085E+02 (-0.1273157E+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 = 22822.77737964
-Hartree energ DENC = -37003.10786466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74222304
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02964464
eigenvalues EBANDS = -3106.73085643
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.26141016 eV
energy without entropy = -477.23176552 energy(sigma->0) = -477.25152861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4515444E+00 (-0.4513177E+00)
number of electron 325.9999836 magnetization
augmentation part 12.2528273 magnetization
Broyden mixing:
rms(total) = 0.43051E+01 rms(broyden)= 0.43019E+01
rms(prec ) = 0.45034E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37003.10786466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74222304
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02962172
eigenvalues EBANDS = -3107.18242376
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.71295457 eV
energy without entropy = -477.68333285 energy(sigma->0) = -477.70308066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2857104E+02 (-0.1492661E+02)
number of electron 325.9999907 magnetization
augmentation part 8.4599004 magnetization
Broyden mixing:
rms(total) = 0.37173E+01 rms(broyden)= 0.37152E+01
rms(prec ) = 0.40069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37404.14416141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41223213
PAW double counting = 19935.27564215 -19266.52352583
entropy T*S EENTRO = -0.00042294
eigenvalues EBANDS = -2697.82093747
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.14191951 eV
energy without entropy = -449.14149657 energy(sigma->0) = -449.14177853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3726440E+01 (-0.2242422E+02)
number of electron 325.9999844 magnetization
augmentation part 9.4279566 magnetization
Broyden mixing:
rms(total) = 0.20284E+01 rms(broyden)= 0.20259E+01
rms(prec ) = 0.21530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
1.1685 0.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37428.97698886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37308369
PAW double counting = 24124.52110215 -23454.50192169
entropy T*S EENTRO = -0.01819846
eigenvalues EBANDS = -2677.92469018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.86835949 eV
energy without entropy = -452.85016103 energy(sigma->0) = -452.86229333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6037368E+01 (-0.9288261E+00)
number of electron 325.9999848 magnetization
augmentation part 9.4204080 magnetization
Broyden mixing:
rms(total) = 0.12334E+01 rms(broyden)= 0.12331E+01
rms(prec ) = 0.13098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
0.4629 0.9961 1.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37474.27453713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71110347
PAW double counting = 29399.16698229 -28729.68673612
entropy T*S EENTRO = -0.06833385
eigenvalues EBANDS = -2630.33872358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83099106 eV
energy without entropy = -446.76265722 energy(sigma->0) = -446.80821311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1216497E+01 (-0.1844638E+01)
number of electron 325.9999878 magnetization
augmentation part 8.8845386 magnetization
Broyden mixing:
rms(total) = 0.11212E+01 rms(broyden)= 0.11155E+01
rms(prec ) = 0.11695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
1.8865 1.0241 0.4215 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37499.71531381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53295974
PAW double counting = 34331.49345550 -33663.03695806
entropy T*S EENTRO = 0.01460303
eigenvalues EBANDS = -2607.56249413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.61449387 eV
energy without entropy = -445.62909691 energy(sigma->0) = -445.61936155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7598329E+00 (-0.2997872E+00)
number of electron 325.9999874 magnetization
augmentation part 9.0457170 magnetization
Broyden mixing:
rms(total) = 0.73135E+00 rms(broyden)= 0.73128E+00
rms(prec ) = 0.76572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
1.4608 1.3239 1.3239 0.5361 0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37505.06636414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.93548850
PAW double counting = 34852.62660369 -34183.80974433
entropy T*S EENTRO = -0.01601111
eigenvalues EBANDS = -2602.18388745
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.85466098 eV
energy without entropy = -444.83864987 energy(sigma->0) = -444.84932394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3230955E-01 (-0.6477156E+00)
number of electron 325.9999852 magnetization
augmentation part 9.4904163 magnetization
Broyden mixing:
rms(total) = 0.74501E+00 rms(broyden)= 0.73839E+00
rms(prec ) = 0.84960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
2.1511 0.8271 0.8271 0.8774 0.4764 0.5987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37515.17516341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32999795
PAW double counting = 34547.83161457 -33878.55348073
entropy T*S EENTRO = -0.01362920
eigenvalues EBANDS = -2592.90094444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82235143 eV
energy without entropy = -444.80872223 energy(sigma->0) = -444.81780836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.2869185E-01 (-0.8317524E+00)
number of electron 325.9999869 magnetization
augmentation part 9.0534482 magnetization
Broyden mixing:
rms(total) = 0.49223E+00 rms(broyden)= 0.48667E+00
rms(prec ) = 0.53175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
2.1871 1.4378 0.9584 0.6643 0.6643 0.5215 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37514.00128637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09141259
PAW double counting = 35226.81771031 -34557.70106725
entropy T*S EENTRO = 0.02018723
eigenvalues EBANDS = -2594.67986995
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79365958 eV
energy without entropy = -444.81384681 energy(sigma->0) = -444.80038866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2630024E+00 (-0.2722588E-01)
number of electron 325.9999867 magnetization
augmentation part 9.0884579 magnetization
Broyden mixing:
rms(total) = 0.23550E+00 rms(broyden)= 0.23548E+00
rms(prec ) = 0.25962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
2.1519 2.1519 0.8162 0.8162 0.5740 0.5740 0.6072 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37515.20356233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43223682
PAW double counting = 35149.81723284 -34480.46815202
entropy T*S EENTRO = -0.02548699
eigenvalues EBANDS = -2593.74217932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53065717 eV
energy without entropy = -444.50517017 energy(sigma->0) = -444.52216150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4677988E-01 (-0.3741525E-01)
number of electron 325.9999865 magnetization
augmentation part 9.1631979 magnetization
Broyden mixing:
rms(total) = 0.65072E-01 rms(broyden)= 0.64131E-01
rms(prec ) = 0.68566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
2.2241 2.2241 0.8285 0.8285 0.8056 0.6073 0.6073 0.5378 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37511.21558936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30899059
PAW double counting = 34919.30269121 -34249.80643424
entropy T*S EENTRO = -0.01730480
eigenvalues EBANDS = -2597.71548453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48387729 eV
energy without entropy = -444.46657248 energy(sigma->0) = -444.47810902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1123424E-01 (-0.2965338E-02)
number of electron 325.9999865 magnetization
augmentation part 9.1878124 magnetization
Broyden mixing:
rms(total) = 0.52399E-01 rms(broyden)= 0.52206E-01
rms(prec ) = 0.56330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.2907 2.2907 1.5200 0.8547 0.8547 0.9339 0.5880 0.5880 0.5668 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37510.01128667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29435893
PAW double counting = 34860.29130425 -34190.77116242
entropy T*S EENTRO = -0.02086998
eigenvalues EBANDS = -2598.93670949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49511153 eV
energy without entropy = -444.47424156 energy(sigma->0) = -444.48815487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5953405E-02 (-0.9594530E-03)
number of electron 325.9999864 magnetization
augmentation part 9.2041909 magnetization
Broyden mixing:
rms(total) = 0.63746E-01 rms(broyden)= 0.63644E-01
rms(prec ) = 0.73578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.4327 2.0424 2.0424 0.8798 0.8798 0.8266 0.8266 0.5992 0.5992 0.5728
0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37508.81850804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35798124
PAW double counting = 34827.06234492 -34157.51849709
entropy T*S EENTRO = -0.02004407
eigenvalues EBANDS = -2600.22359575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50106494 eV
energy without entropy = -444.48102087 energy(sigma->0) = -444.49438358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.3858944E-02 (-0.9439937E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1828958 magnetization
Broyden mixing:
rms(total) = 0.31941E-01 rms(broyden)= 0.31227E-01
rms(prec ) = 0.35098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
2.3587 2.1557 2.1557 0.8603 0.8603 0.8626 0.8626 0.5953 0.5953 0.5751
0.3870 0.4652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37508.04462687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42085402
PAW double counting = 34839.06963785 -34169.54109037
entropy T*S EENTRO = 0.00089906
eigenvalues EBANDS = -2601.06213354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49720599 eV
energy without entropy = -444.49810505 energy(sigma->0) = -444.49750568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1339251E-02 (-0.2832350E-03)
number of electron 325.9999866 magnetization
augmentation part 9.1762354 magnetization
Broyden mixing:
rms(total) = 0.39030E-01 rms(broyden)= 0.38972E-01
rms(prec ) = 0.42298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
2.4700 2.1463 2.1463 1.2261 0.8451 0.8451 0.8388 0.8388 0.6121 0.6121
0.3874 0.6559 0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37508.33495793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40683813
PAW double counting = 34841.07031453 -34171.54101898
entropy T*S EENTRO = -0.00312646
eigenvalues EBANDS = -2600.75584838
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49854524 eV
energy without entropy = -444.49541878 energy(sigma->0) = -444.49750309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1218685E-02 (-0.5512503E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1771016 magnetization
Broyden mixing:
rms(total) = 0.23878E-01 rms(broyden)= 0.23687E-01
rms(prec ) = 0.26857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
1.7301 2.5454 2.2732 2.2732 0.9879 0.9879 0.7984 0.7984 0.7408 0.7408
0.5863 0.5863 0.5602 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37509.22546171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40946582
PAW double counting = 34835.93755037 -34166.40297265
entropy T*S EENTRO = -0.01555752
eigenvalues EBANDS = -2599.86204208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49976393 eV
energy without entropy = -444.48420641 energy(sigma->0) = -444.49457809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5476591E-02 (-0.7782262E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1808408 magnetization
Broyden mixing:
rms(total) = 0.24232E-01 rms(broyden)= 0.24089E-01
rms(prec ) = 0.26872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.1844 2.4206 2.4206 2.3397 1.1158 1.1158 0.8971 0.8971 0.3872 0.7230
0.5683 0.5856 0.5856 0.6591 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37509.81029902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41213415
PAW double counting = 34826.77863150 -34157.25095173
entropy T*S EENTRO = -0.02302959
eigenvalues EBANDS = -2599.27097967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50524052 eV
energy without entropy = -444.48221092 energy(sigma->0) = -444.49756399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.6325231E-02 (-0.5597240E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1907391 magnetization
Broyden mixing:
rms(total) = 0.37721E-01 rms(broyden)= 0.37667E-01
rms(prec ) = 0.41594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.4997 2.4997 2.2048 1.4127 1.4127 1.0692 1.0692 0.9273 0.9273 0.7337
0.7337 0.7643 0.5881 0.5881 0.5639 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37510.92478058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38627084
PAW double counting = 34804.22456183 -34134.69498513
entropy T*S EENTRO = -0.02701322
eigenvalues EBANDS = -2598.13487333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51156575 eV
energy without entropy = -444.48455253 energy(sigma->0) = -444.50256134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3022336E-02 (-0.3868460E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1906399 magnetization
Broyden mixing:
rms(total) = 0.29860E-01 rms(broyden)= 0.29855E-01
rms(prec ) = 0.33350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
1.6800 1.6800 2.6134 2.3097 2.3097 1.0889 1.0889 0.9638 0.9638 0.7191
0.7191 0.7371 0.5864 0.5864 0.5655 0.3872 0.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37509.67081357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39373940
PAW double counting = 34806.76541631 -34137.23374924
entropy T*S EENTRO = -0.02607607
eigenvalues EBANDS = -2599.39631410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50854341 eV
energy without entropy = -444.48246734 energy(sigma->0) = -444.49985139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2453504E-02 (-0.6173768E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1914953 magnetization
Broyden mixing:
rms(total) = 0.26340E-01 rms(broyden)= 0.26319E-01
rms(prec ) = 0.30414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
2.6294 2.3364 2.3364 1.6726 1.6726 1.0517 1.0517 0.9970 0.9970 0.8045
0.8045 0.7882 0.7882 0.3871 0.5890 0.5890 0.5632 0.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37508.44121721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40763880
PAW double counting = 34814.17057098 -34144.63969060
entropy T*S EENTRO = -0.02174114
eigenvalues EBANDS = -2600.64090458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50608991 eV
energy without entropy = -444.48434877 energy(sigma->0) = -444.49884286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3023959E-02 (-0.3670149E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1860596 magnetization
Broyden mixing:
rms(total) = 0.22489E-01 rms(broyden)= 0.22448E-01
rms(prec ) = 0.24802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
2.9016 2.9016 2.5585 1.7388 1.7388 1.5920 1.0867 1.0867 1.0150 1.0150
0.7744 0.7744 0.7649 0.7649 0.5902 0.5902 0.3871 0.5543 0.5461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37508.75495973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39620964
PAW double counting = 34816.97576807 -34147.44513939
entropy T*S EENTRO = -0.02360035
eigenvalues EBANDS = -2600.31664595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50911387 eV
energy without entropy = -444.48551352 energy(sigma->0) = -444.50124708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.4225868E-02 (-0.1268715E-02)
number of electron 325.9999865 magnetization
augmentation part 9.1846031 magnetization
Broyden mixing:
rms(total) = 0.41118E-01 rms(broyden)= 0.40610E-01
rms(prec ) = 0.43590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
3.4113 2.9434 2.5777 1.7312 1.7312 1.4528 1.4528 1.0148 1.0148 0.8779
0.8779 0.7602 0.7602 0.3871 0.6878 0.6878 0.5893 0.5893 0.5621 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37504.69131266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41976870
PAW double counting = 34850.68423368 -34181.15981168
entropy T*S EENTRO = 0.00328575
eigenvalues EBANDS = -2604.42030564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50488800 eV
energy without entropy = -444.50817375 energy(sigma->0) = -444.50598325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8979025E-02 (-0.6125820E-02)
number of electron 325.9999865 magnetization
augmentation part 9.1465840 magnetization
Broyden mixing:
rms(total) = 0.19858E+00 rms(broyden)= 0.19728E+00
rms(prec ) = 0.21068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
3.2169 3.2169 1.7309 1.7309 2.4668 1.4893 1.4893 1.0047 1.0047 0.7697
0.7697 0.8730 0.8730 0.5898 0.5898 0.6818 0.6818 0.3871 0.5625 0.5108
0.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37501.83457935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43905684
PAW double counting = 34863.31876240 -34193.79278417
entropy T*S EENTRO = -0.04433291
eigenvalues EBANDS = -2607.25924367
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51386702 eV
energy without entropy = -444.46953411 energy(sigma->0) = -444.49908939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.2029216E-01 (-0.1062799E-02)
number of electron 325.9999865 magnetization
augmentation part 9.1598132 magnetization
Broyden mixing:
rms(total) = 0.11153E+00 rms(broyden)= 0.11140E+00
rms(prec ) = 0.11856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
3.2928 3.0741 2.4538 1.7282 1.7282 1.4975 1.4975 1.0041 1.0041 0.8665
0.8665 0.7732 0.7732 0.6997 0.6997 0.5895 0.5895 0.5630 0.3871 0.4786
0.0933 0.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37502.28681689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43985124
PAW double counting = 34858.38581470 -34188.85855140
entropy T*S EENTRO = -0.02784809
eigenvalues EBANDS = -2606.80527826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49357486 eV
energy without entropy = -444.46572677 energy(sigma->0) = -444.48429216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5570456E-02 (-0.2235393E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1596284 magnetization
Broyden mixing:
rms(total) = 0.11879E+00 rms(broyden)= 0.11879E+00
rms(prec ) = 0.12650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
3.1808 3.1808 2.4644 1.7195 1.7195 1.4655 1.4655 0.9940 0.9940 0.8692
0.8692 0.7563 0.7563 0.3871 0.5900 0.5900 0.6588 0.6588 0.5727 0.5727
0.5533 0.5533 0.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37502.21850473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43609722
PAW double counting = 34856.65506688 -34187.12756896
entropy T*S EENTRO = -0.02974800
eigenvalues EBANDS = -2606.87374158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49914532 eV
energy without entropy = -444.46939732 energy(sigma->0) = -444.48922932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.8692809E-03 (-0.4612828E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1628346 magnetization
Broyden mixing:
rms(total) = 0.98922E-01 rms(broyden)= 0.98902E-01
rms(prec ) = 0.10538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
3.5366 2.9512 1.7304 1.7304 2.2463 1.9108 1.3703 1.3703 1.0522 1.0522
0.9395 0.8825 0.8825 0.7691 0.7691 0.7075 0.7075 0.3871 0.5636 0.5890
0.5890 0.5261 0.5261 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37502.13335730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43365184
PAW double counting = 34850.27398026 -34180.74747492
entropy T*S EENTRO = -0.02623460
eigenvalues EBANDS = -2606.95809518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49827604 eV
energy without entropy = -444.47204144 energy(sigma->0) = -444.48953117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.1439879E-02 (-0.3454683E-02)
number of electron 325.9999865 magnetization
augmentation part 9.1869947 magnetization
Broyden mixing:
rms(total) = 0.36324E-01 rms(broyden)= 0.33740E-01
rms(prec ) = 0.36062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
3.6618 2.6671 2.6671 1.7356 1.7356 1.9627 1.3722 1.3722 1.0812 1.0812
1.0819 0.8649 0.8649 0.7780 0.7780 0.7370 0.7370 0.3871 0.6721 0.5646
0.5880 0.5880 0.5615 0.5615 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37502.74688827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41063981
PAW double counting = 34823.42008672 -34153.89251664
entropy T*S EENTRO = 0.00258120
eigenvalues EBANDS = -2606.35287258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49971592 eV
energy without entropy = -444.50229712 energy(sigma->0) = -444.50057632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.4965299E-02 (-0.1809939E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1847083 magnetization
Broyden mixing:
rms(total) = 0.22014E-01 rms(broyden)= 0.21961E-01
rms(prec ) = 0.23468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
5.2085 1.7326 1.7326 2.6378 2.3153 2.3153 1.3698 1.3698 1.0880 1.0880
1.0745 1.0745 0.9612 0.9612 0.7734 0.7734 0.7770 0.7770 0.3871 0.5888
0.5888 0.5683 0.5756 0.5399 0.5399 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37502.28251291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41308021
PAW double counting = 34829.75452757 -34160.22666829
entropy T*S EENTRO = -0.00024300
eigenvalues EBANDS = -2606.82211865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50468122 eV
energy without entropy = -444.50443822 energy(sigma->0) = -444.50460022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2549722E-02 (-0.1168913E-02)
number of electron 325.9999865 magnetization
augmentation part 9.1653260 magnetization
Broyden mixing:
rms(total) = 0.84283E-01 rms(broyden)= 0.83626E-01
rms(prec ) = 0.89401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
5.7458 1.7394 1.7394 2.6401 2.4135 2.4135 1.4025 1.4025 1.3374 1.3374
0.9945 0.9945 0.8399 0.8399 0.7625 0.7625 0.8387 0.3871 0.7236 0.6905
0.6905 0.5645 0.5893 0.5893 0.5355 0.5355 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37500.94379376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41894153
PAW double counting = 34837.81819261 -34168.29041747
entropy T*S EENTRO = -0.02455056
eigenvalues EBANDS = -2608.14485713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50723094 eV
energy without entropy = -444.48268038 energy(sigma->0) = -444.49904742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5662486E-02 (-0.8889639E-03)
number of electron 325.9999865 magnetization
augmentation part 9.1801455 magnetization
Broyden mixing:
rms(total) = 0.67764E-02 rms(broyden)= 0.14560E-02
rms(prec ) = 0.16098E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
6.5316 2.9686 1.7416 1.7416 2.3781 2.3781 1.3486 1.3486 1.6297 1.0452
1.0452 1.1129 1.1129 0.8864 0.8864 0.7797 0.7797 0.7726 0.7726 0.3871
0.5641 0.6164 0.6164 0.5896 0.5896 0.5365 0.5365 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37501.42426568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41001269
PAW double counting = 34827.37199350 -34157.84280656
entropy T*S EENTRO = -0.00570098
eigenvalues EBANDS = -2607.67005527
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50156845 eV
energy without entropy = -444.49586747 energy(sigma->0) = -444.49966812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3318701E-02 (-0.3879339E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1820588 magnetization
Broyden mixing:
rms(total) = 0.96760E-02 rms(broyden)= 0.94028E-02
rms(prec ) = 0.99832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
6.9211 2.9491 1.7417 1.7417 2.2628 2.2628 2.2066 1.4038 1.4038 1.0986
1.0986 1.0650 1.0650 0.9021 0.9021 0.7744 0.7744 0.7824 0.7824 0.3871
0.6599 0.5644 0.6266 0.6266 0.5895 0.5895 0.5367 0.5367 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37501.36803111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40542928
PAW double counting = 34825.74742608 -34156.21776389
entropy T*S EENTRO = -0.00334364
eigenvalues EBANDS = -2607.72785772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50488715 eV
energy without entropy = -444.50154352 energy(sigma->0) = -444.50377261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.4212620E-03 (-0.2031018E-04)
number of electron 325.9999865 magnetization
augmentation part 9.1843746 magnetization
Broyden mixing:
rms(total) = 0.19716E-01 rms(broyden)= 0.19659E-01
rms(prec ) = 0.21016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
6.9418 2.9449 1.7415 1.7415 2.4529 2.2690 2.2690 1.4056 1.4056 1.0920
1.0920 0.9784 0.9784 1.0590 1.0590 0.7954 0.7954 0.8064 0.8064 0.7696
0.7696 0.3871 0.5642 0.5902 0.5902 0.5982 0.5982 0.5378 0.5378 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37501.53552550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40488122
PAW double counting = 34826.30579790 -34156.77612930
entropy T*S EENTRO = -0.00065038
eigenvalues EBANDS = -2607.56293621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50530842 eV
energy without entropy = -444.50465804 energy(sigma->0) = -444.50509162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.3749865E-03 (-0.9193790E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1831860 magnetization
Broyden mixing:
rms(total) = 0.13444E-01 rms(broyden)= 0.13440E-01
rms(prec ) = 0.14411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
7.1069 1.7415 1.7415 2.6417 2.6417 2.1657 2.1657 1.4250 1.4250 1.0599
1.0599 1.1480 1.1480 1.0548 1.0548 0.8541 0.8541 0.7838 0.7838 0.8291
0.8291 0.3871 0.5644 0.6144 0.5907 0.5907 0.5890 0.5890 0.5344 0.5344
0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37501.44174158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40654428
PAW double counting = 34828.55722396 -34159.02801093
entropy T*S EENTRO = -0.00212333
eigenvalues EBANDS = -2607.65607967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50493343 eV
energy without entropy = -444.50281010 energy(sigma->0) = -444.50422565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1967631E-04 (-0.6843749E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1819497 magnetization
Broyden mixing:
rms(total) = 0.71030E-02 rms(broyden)= 0.70692E-02
rms(prec ) = 0.75889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
7.5552 2.8881 2.6578 1.7415 1.7415 2.1476 2.1476 1.4404 1.4404 1.4458
1.4458 0.9963 0.9963 1.0614 1.0614 1.0698 0.8458 0.8458 0.7760 0.7760
0.7745 0.7745 0.3871 0.7224 0.5642 0.5901 0.5901 0.6171 0.6171 0.5371
0.5371 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37501.29022445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40687321
PAW double counting = 34828.84757103 -34159.31847870
entropy T*S EENTRO = -0.00372110
eigenvalues EBANDS = -2607.80622695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50495311 eV
energy without entropy = -444.50123201 energy(sigma->0) = -444.50371274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1243911E-03 (-0.7127688E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1805023 magnetization
Broyden mixing:
rms(total) = 0.10305E-02 rms(broyden)= 0.60578E-03
rms(prec ) = 0.66903E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
7.6295 2.9290 1.7415 1.7415 2.5119 2.5119 2.1733 1.4420 1.4420 1.4209
1.3805 1.3805 1.0277 1.0277 1.0917 1.0917 0.8520 0.8520 0.7733 0.7733
0.7692 0.7692 0.3871 0.6990 0.6990 0.5642 0.5899 0.5899 0.6061 0.6061
0.5367 0.5367 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37501.10550283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40708493
PAW double counting = 34829.51954512 -34159.99025675
entropy T*S EENTRO = -0.00544389
eigenvalues EBANDS = -2607.98975791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50507750 eV
energy without entropy = -444.49963360 energy(sigma->0) = -444.50326287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.7507408E-04 (-0.1014956E-05)
number of electron 325.9999865 magnetization
augmentation part 9.1805758 magnetization
Broyden mixing:
rms(total) = 0.48414E-03 rms(broyden)= 0.46030E-03
rms(prec ) = 0.49976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
7.8009 3.3481 1.7415 1.7415 2.5786 2.5786 1.8941 1.8941 1.4516 1.4516
1.2019 1.2019 1.0331 1.0331 1.2040 0.9346 0.9346 0.9191 0.9191 0.7810
0.7810 0.8815 0.7905 0.7905 0.3871 0.6625 0.5642 0.5901 0.5901 0.6058
0.6058 0.5367 0.5367 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37501.04393232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40646750
PAW double counting = 34829.16768428 -34159.63815205
entropy T*S EENTRO = -0.00542333
eigenvalues EBANDS = -2608.05105050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50515257 eV
energy without entropy = -444.49972924 energy(sigma->0) = -444.50334480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9877229E-05 (-0.1298000E-06)
number of electron 325.9999865 magnetization
augmentation part 9.1805758 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22822.77737964
-Hartree energ DENC = -37500.99354514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40621431
PAW double counting = 34828.96186854 -34159.43229322
entropy T*S EENTRO = -0.00562113
eigenvalues EBANDS = -2608.10103965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50516245 eV
energy without entropy = -444.49954132 energy(sigma->0) = -444.50328874
--------------------------------------------------------------------------------------------------------
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 -89.8121 2 -89.8504 3 -89.8078 4 -89.8265 5 -89.9556
6 -89.9652 7 -89.7032 8 -90.1482 9 -89.6950 10 -90.1395
11 -90.7397 12 -89.7849 13 -89.8290 14 -89.7951 15 -89.8682
16 -89.9663 17 -89.9389 18 -89.7967 19 -90.1423 20 -89.8053
21 -90.1494 22 -89.8054 23 -89.8670 24 -89.8092 25 -89.8201
26 -90.0810 27 -89.9476 28 -89.6673 29 -90.1499 30 -89.6839
31 -90.1410 32 -89.7940 33 -89.8256 34 -89.7932 35 -89.8715
36 -89.9038 37 -90.1012 38 -89.8210 39 -90.1364 40 -89.8397
41 -90.1486 42 -90.7583 43 -76.6845 44 -76.7719 45 -76.9253
46 -76.9298 47 -76.7049 48 -76.5187 49 -76.9275 50 -76.9285
51 -76.5166 52 -76.7179 53 -76.9214 54 -76.9293 55 -76.7783
56 -76.7330 57 -76.9321 58 -76.9227 59 -39.9684 60 -40.2319
61 -40.2634 62 -39.9234 63 -40.4367 64 -40.2626 65 -40.2349
66 -40.3502 67 -39.8775 68 -40.2387 69 -40.2614 70 -39.9358
71 -40.2612 72 -40.2295 73 -37.2672 74 -69.3482 75 -81.0499
76 -80.6645 77 -80.7260 78 -81.1575 79 -77.2350 80 -78.6761
E-fermi : -0.8238 XC(G=0): -5.5334 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4413 2.00000
2 -25.3889 2.00000
3 -24.7878 2.00000
4 -24.7747 2.00000
5 -21.8017 2.00000
6 -21.6653 2.00000
7 -21.6217 2.00000
8 -21.5592 2.00000
9 -21.1847 2.00000
10 -21.1347 2.00000
11 -21.1346 2.00000
12 -21.1318 2.00000
13 -21.1295 2.00000
14 -20.9727 2.00000
15 -20.9650 2.00000
16 -20.8629 2.00000
17 -20.7695 2.00000
18 -20.7636 2.00000
19 -20.6966 2.00000
20 -20.6886 2.00000
21 -20.6356 2.00000
22 -20.4029 2.00000
23 -15.9519 2.00000
24 -12.3303 2.00000
25 -11.6477 2.00000
26 -11.3357 2.00000
27 -11.2557 2.00000
28 -10.9259 2.00000
29 -10.9059 2.00000
30 -10.7011 2.00000
31 -10.6183 2.00000
32 -10.4176 2.00000
33 -10.3855 2.00000
34 -10.2848 2.00000
35 -10.2746 2.00000
36 -10.1885 2.00000
37 -10.1649 2.00000
38 -10.0437 2.00000
39 -10.0208 2.00000
40 -10.0013 2.00000
41 -9.7184 2.00000
42 -9.6493 2.00000
43 -9.6034 2.00000
44 -9.5920 2.00000
45 -9.4529 2.00000
46 -9.3313 2.00000
47 -9.2974 2.00000
48 -9.1161 2.00000
49 -9.0452 2.00000
50 -8.8782 2.00000
51 -8.8223 2.00000
52 -8.6979 2.00000
53 -8.6441 2.00000
54 -8.4576 2.00000
55 -8.3404 2.00000
56 -8.1887 2.00000
57 -8.1198 2.00000
58 -7.9744 2.00000
59 -7.7871 2.00000
60 -7.7686 2.00000
61 -7.6567 2.00000
62 -7.5948 2.00000
63 -7.5685 2.00000
64 -7.5003 2.00000
65 -7.2727 2.00000
66 -7.1538 2.00000
67 -7.0888 2.00000
68 -7.0601 2.00000
69 -7.0079 2.00000
70 -6.9302 2.00000
71 -6.8857 2.00000
72 -6.8317 2.00000
73 -6.7942 2.00000
74 -6.7330 2.00000
75 -6.6645 2.00000
76 -6.5407 2.00000
77 -6.3981 2.00000
78 -6.3419 2.00000
79 -6.3032 2.00000
80 -6.2272 2.00000
81 -6.0169 2.00000
82 -5.9413 2.00000
83 -5.9223 2.00000
84 -5.8102 2.00000
85 -5.7597 2.00000
86 -5.7032 2.00000
87 -5.6782 2.00000
88 -5.6503 2.00000
89 -5.6330 2.00000
90 -5.5238 2.00000
91 -5.4472 2.00000
92 -5.3751 2.00000
93 -5.3573 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.189 26.776 0.001 0.001 0.000 0.003 0.002 0.000
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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 28830.39987-34258.44003 28250.75180 75.87835 -28.26908 -64.08300
Hartree 33230.78217-27961.61585 32231.78707 42.82069 -11.03066 -41.19415
E(xc) -1327.90129 -1329.21829 -1327.30157 0.02594 0.09148 -0.19999
Local -66316.93553 57963.44718-64720.73523 -121.06496 29.31176 97.29321
n-local 895.13707 910.64884 907.66271 1.86650 -3.53091 2.88561
augment -23.33540 -22.21744 -22.72827 -0.53165 1.59846 1.41000
Kinetic 4564.40810 4531.37501 4516.81659 -0.64893 13.80820 2.25690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8883502 -21.4639309 -19.1902534 -1.6540542 1.9792459 -1.6314122
in kB -2.2002215 -16.3503038 -14.6183136 -1.2599877 1.5077048 -1.2427400
external PRESSURE = -11.0562796 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50149 7.78185 0.68303 -0.005779 0.000445 0.018068
6.50235 9.75882 4.82177 0.004840 -0.018169 0.003049
0.75425 7.77748 2.09423 -0.008564 0.004151 -0.011654
0.75322 9.70985 3.44749 -0.010983 -0.026982 -0.014221
6.56172 13.70155 4.73417 -0.033005 -0.023400 -0.051621
0.78902 13.60804 3.32736 0.045612 0.020078 0.069894
6.51410 11.62123 0.69896 -0.014054 -0.007247 -0.010129
6.47749 5.80701 4.79192 0.001168 0.000162 -0.003819
0.76009 11.60827 2.08537 0.038630 0.021935 0.032718
0.72945 5.78831 3.40333 -0.001879 0.007195 0.000335
2.57875 16.67050 5.64595 0.037299 -0.128821 -0.252831
6.50563 7.79347 6.11852 -0.002631 0.001796 -0.005874
6.50900 9.72381 10.17564 -0.010175 -0.058971 0.005220
0.75912 7.80755 7.51843 -0.008060 -0.016106 -0.018634
0.76068 9.78584 8.80206 0.008747 -0.004303 0.008934
6.52318 13.62250 10.28884 -0.013370 0.032733 -0.072052
0.77959 13.71742 8.93867 0.032397 -0.068199 -0.006311
6.51302 11.75234 6.09892 0.005349 -0.002043 0.030338
6.47686 5.78663 10.21471 -0.000752 0.021633 0.008399
0.75780 11.77940 7.51467 0.002280 0.053681 0.029647
0.73051 5.81100 8.82901 -0.003323 -0.011611 0.017813
2.66911 7.77512 0.68313 0.006612 0.012397 0.017886
2.67333 9.75784 4.81463 -0.002603 0.016177 -0.004736
4.58466 7.78106 2.09490 0.010553 0.000659 -0.018391
4.59104 9.71626 3.44483 0.012287 -0.039199 -0.007010
2.70993 13.67292 4.70415 0.034252 -0.042033 -0.030396
4.64911 13.63084 3.34556 -0.059635 0.025155 0.056212
2.68895 11.59924 0.72732 0.005468 0.032064 -0.056465
2.64549 5.80704 4.79016 0.003491 -0.011031 -0.008947
4.61399 11.62285 2.09544 -0.041396 0.023751 0.060486
4.56132 5.78971 3.40338 0.011066 0.014260 -0.002443
2.67172 7.79472 6.11370 0.002836 -0.009331 0.009122
2.67479 9.71553 10.17920 0.013650 -0.006569 0.017656
4.58711 7.79844 7.51433 0.010000 0.000355 -0.003884
4.59192 9.77094 8.80417 -0.007315 0.001661 0.008646
2.68980 13.59391 10.31977 -0.022369 0.032555 -0.048783
4.58862 13.68090 8.92818 -0.061553 0.031229 -0.021667
2.67401 11.74182 6.10731 0.002782 0.079993 -0.007138
2.64463 5.78407 10.21609 0.003779 0.004635 0.004516
4.59512 11.75621 7.50652 0.003637 0.061291 0.007213
4.56002 5.80610 8.82942 0.006758 -0.009081 0.010581
4.63650 16.71503 7.99984 0.082849 -0.104430 -0.174151
2.70834 15.03785 5.63230 0.032074 -0.057224 -0.003638
0.84835 14.93637 2.29639 0.005518 -0.016143 0.018320
2.56065 4.50966 5.86493 -0.000084 -0.003126 0.009086
0.64284 4.48013 2.34107 0.004892 0.002969 0.000039
2.78151 14.91533 0.51834 0.020123 -0.020817 -0.023672
0.94372 15.16241 8.15448 0.107649 -0.019536 0.009851
2.55959 4.47929 0.44494 0.002277 -0.002304 -0.000139
0.64532 4.52219 7.74409 -0.000381 -0.000061 -0.007347
6.54721 15.03145 5.71772 -0.014905 0.024371 -0.004918
4.70827 14.94378 2.29796 0.025112 -0.018160 0.006075
6.39150 4.50983 5.86705 0.002913 0.001956 0.005554
4.47662 4.48140 2.34088 0.003377 0.012385 0.000662
6.60417 14.94757 0.48474 -0.008775 -0.013631 -0.000936
4.54259 15.07951 8.04793 -0.039969 0.027282 -0.078352
6.39148 4.48128 0.44357 0.005834 0.014376 -0.004641
4.47648 4.51592 7.74598 0.000074 0.000340 -0.005309
0.08482 15.03127 1.64123 -0.013814 0.021544 -0.002276
7.15191 4.42369 6.51883 0.002184 -0.000877 -0.001080
1.40122 4.38786 1.68942 0.001608 0.001455 0.003814
2.00859 15.04184 1.15460 -0.002577 -0.005205 0.011868
0.19536 15.76501 7.99132 -0.131152 0.044658 -0.007778
7.14966 4.39005 1.09588 -0.001183 0.003362 -0.005966
1.40680 4.43024 7.09437 0.003075 0.003259 0.001184
7.18161 15.77062 5.60375 -0.030941 -0.024779 -0.017980
3.93211 15.04604 1.65695 -0.001338 -0.003189 0.019683
3.32120 4.41893 6.51554 0.002122 0.005795 -0.000599
5.23459 4.39128 1.68823 -0.002404 0.000247 0.005653
5.83637 15.04978 1.13504 -0.005185 0.027174 0.028147
3.31811 4.38984 1.09699 -0.001227 -0.000301 -0.004860
5.23763 4.42726 7.09521 0.001514 0.000141 0.003566
3.31623 18.90039 7.10525 -0.300611 2.103305 0.411181
3.62275 17.37037 6.78695 0.370835 0.287488 -0.376375
6.17366 17.08581 7.79274 0.248384 0.068218 -0.046030
2.80253 17.18709 4.16947 0.016302 0.062882 -0.304281
4.26870 17.21660 9.46226 -0.130429 0.176149 0.037254
1.01135 16.93809 5.92926 0.066371 0.159709 0.091257
3.20066 19.88587 7.30139 -0.451960 -1.061515 0.478029
4.47714 18.74126 5.68262 0.135801 -1.714667 0.169373
-----------------------------------------------------------------------------------
total drift: -0.004222 0.042006 -0.021945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.5051624482 eV
energy without entropy= -444.4995413175 energy(sigma->0) = -444.50328874
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.922 0.056 1.703
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.931 0.062 1.717
5 0.705 0.924 0.165 1.793
6 0.710 0.926 0.152 1.788
7 0.726 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.149 1.771
11 0.626 0.953 0.486 2.065
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 0.923 0.060 1.707
16 0.710 0.927 0.152 1.789
17 0.705 0.923 0.165 1.792
18 0.725 0.921 0.056 1.702
19 0.706 0.916 0.148 1.770
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.932 0.062 1.717
26 0.704 0.913 0.166 1.783
27 0.710 0.921 0.151 1.782
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.789
37 0.704 0.913 0.164 1.781
38 0.725 0.920 0.056 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.624 0.951 0.487 2.063
43 1.237 2.970 0.005 4.213
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.244 2.945 0.010 4.199
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.191
56 1.236 2.968 0.005 4.209
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 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 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.126 0.006 0.000 0.133
74 0.999 2.069 0.007 3.075
75 1.473 3.756 0.005 5.234
76 1.475 3.753 0.006 5.234
77 1.475 3.750 0.006 5.231
78 1.472 3.755 0.005 5.232
79 1.471 3.737 0.006 5.214
80 1.500 3.570 0.001 5.072
--------------------------------------------------
tot 61.81 110.36 5.01 177.18
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 818.629
User time (sec): 816.334
System time (sec): 2.296
Elapsed time (sec): 818.648
Maximum memory used (kb): 1623000.
Average memory used (kb): N/A
Minor page faults: 202717
Major page faults: 0
Voluntary context switches: 8824