iterations/neb0_image02_iter50_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 19:24:16
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 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 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- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.100 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 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 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.358 0.592 0.520- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.748- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.594 0.743- 42 1.63 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 0.012 0.593 0.152- 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 0.593 0.106- 47 1.01
63 0.023 0.622 0.738- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
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 0.455 0.724 0.641- 74 1.04
74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69
75 0.802 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.59
77 0.561 0.681 0.877- 42 1.60
78 0.132 0.669 0.543- 11 1.62
79 0.438 0.792 0.656- 80 1.64
80 0.573 0.782 0.541- 79 1.64
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)
0.848218970 0.306923410 0.063214690
0.848517560 0.385150430 0.444827670
0.098080490 0.306873370 0.193052320
0.098309300 0.383138950 0.317886200
0.854675550 0.540937260 0.435602370
0.103146120 0.537338610 0.308169600
0.849957110 0.458508180 0.064766820
0.844671320 0.229109310 0.442049950
0.099452290 0.458408140 0.193072850
0.094614040 0.228394990 0.314149800
0.337657280 0.656410620 0.525072680
0.848456830 0.307531750 0.564460570
0.849152010 0.383454790 0.939067930
0.098534420 0.307866170 0.693511800
0.099299590 0.385982090 0.812165880
0.850208160 0.537248580 0.948654770
0.100062190 0.541190000 0.823195750
0.850075990 0.464031700 0.562838760
0.844721960 0.228337580 0.942643840
0.098867900 0.464838110 0.693226690
0.094788620 0.229157260 0.814986710
0.348040850 0.306891400 0.063248830
0.348500300 0.385117960 0.444635010
0.598116260 0.306850210 0.192888450
0.598726490 0.383087660 0.317768440
0.354913940 0.538836210 0.432453340
0.606143490 0.537642730 0.307965520
0.349643330 0.458157240 0.066133010
0.344717660 0.228989900 0.441973020
0.600589220 0.458553890 0.193181570
0.594684620 0.228430690 0.314074660
0.348367950 0.307467180 0.564272680
0.349027670 0.383441630 0.939413750
0.598357800 0.307717330 0.693413120
0.598992100 0.385615150 0.812284990
0.347898600 0.536559480 0.950775000
0.597060630 0.538697320 0.825109770
0.348988830 0.463578170 0.563562000
0.344697800 0.228312360 0.942734270
0.599639420 0.463863530 0.692183410
0.594690620 0.229110860 0.814964160
0.600639050 0.657877730 0.742818710
0.358210860 0.592466340 0.519558910
0.111530270 0.589692640 0.212397010
0.333828570 0.177742500 0.541320440
0.083581260 0.176714300 0.216013550
0.361901520 0.588720910 0.046372070
0.121173210 0.597750080 0.747695530
0.333669850 0.176707620 0.041054150
0.083855420 0.178225770 0.714759910
0.848109250 0.594880340 0.522088980
0.613886610 0.589528340 0.211210200
0.833697880 0.177937650 0.541582130
0.583782500 0.176745300 0.215960300
0.861672910 0.589528180 0.044407150
0.593701800 0.593714690 0.743487690
0.833806070 0.176754190 0.041015480
0.583741870 0.178133720 0.714893350
0.011791300 0.593160720 0.151986120
0.932965500 0.174686590 0.601764290
0.182572060 0.173275530 0.155828490
0.261998060 0.593373730 0.106069350
0.022989130 0.622093280 0.737678390
0.932726630 0.173361380 0.101294430
0.183205580 0.174828430 0.654691960
0.941765630 0.621166760 0.519486480
0.512840720 0.593313510 0.151870280
0.433000720 0.174459990 0.601549180
0.682718340 0.173331980 0.155722320
0.761920730 0.593646080 0.104885220
0.432639080 0.173298920 0.101272950
0.683068880 0.174813360 0.654778850
0.454597050 0.724052660 0.640628350
0.460233790 0.682906290 0.638124070
0.801858180 0.673804430 0.721260530
0.375623310 0.680338050 0.391811350
0.560656440 0.680711400 0.877096320
0.131961140 0.669114870 0.543121790
0.438006240 0.792246950 0.656203970
0.572849930 0.781576890 0.540838460
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)
0.84821897 0.30692341 0.06321469
0.84851756 0.38515043 0.44482767
0.09808049 0.30687337 0.19305232
0.09830930 0.38313895 0.31788620
0.85467555 0.54093726 0.43560237
0.10314612 0.53733861 0.30816960
0.84995711 0.45850818 0.06476682
0.84467132 0.22910931 0.44204995
0.09945229 0.45840814 0.19307285
0.09461404 0.22839499 0.31414980
0.33765728 0.65641062 0.52507268
0.84845683 0.30753175 0.56446057
0.84915201 0.38345479 0.93906793
0.09853442 0.30786617 0.69351180
0.09929959 0.38598209 0.81216588
0.85020816 0.53724858 0.94865477
0.10006219 0.54119000 0.82319575
0.85007599 0.46403170 0.56283876
0.84472196 0.22833758 0.94264384
0.09886790 0.46483811 0.69322669
0.09478862 0.22915726 0.81498671
0.34804085 0.30689140 0.06324883
0.34850030 0.38511796 0.44463501
0.59811626 0.30685021 0.19288845
0.59872649 0.38308766 0.31776844
0.35491394 0.53883621 0.43245334
0.60614349 0.53764273 0.30796552
0.34964333 0.45815724 0.06613301
0.34471766 0.22898990 0.44197302
0.60058922 0.45855389 0.19318157
0.59468462 0.22843069 0.31407466
0.34836795 0.30746718 0.56427268
0.34902767 0.38344163 0.93941375
0.59835780 0.30771733 0.69341312
0.59899210 0.38561515 0.81228499
0.34789860 0.53655948 0.95077500
0.59706063 0.53869732 0.82510977
0.34898883 0.46357817 0.56356200
0.34469780 0.22831236 0.94273427
0.59963942 0.46386353 0.69218341
0.59469062 0.22911086 0.81496416
0.60063905 0.65787773 0.74281871
0.35821086 0.59246634 0.51955891
0.11153027 0.58969264 0.21239701
0.33382857 0.17774250 0.54132044
0.08358126 0.17671430 0.21601355
0.36190152 0.58872091 0.04637207
0.12117321 0.59775008 0.74769553
0.33366985 0.17670762 0.04105415
0.08385542 0.17822577 0.71475991
0.84810925 0.59488034 0.52208898
0.61388661 0.58952834 0.21121020
0.83369788 0.17793765 0.54158213
0.58378250 0.17674530 0.21596030
0.86167291 0.58952818 0.04440715
0.59370180 0.59371469 0.74348769
0.83380607 0.17675419 0.04101548
0.58374187 0.17813372 0.71489335
0.01179130 0.59316072 0.15198612
0.93296550 0.17468659 0.60176429
0.18257206 0.17327553 0.15582849
0.26199806 0.59337373 0.10606935
0.02298913 0.62209328 0.73767839
0.93272663 0.17336138 0.10129443
0.18320558 0.17482843 0.65469196
0.94176563 0.62116676 0.51948648
0.51284072 0.59331351 0.15187028
0.43300072 0.17445999 0.60154918
0.68271834 0.17333198 0.15572232
0.76192073 0.59364608 0.10488522
0.43263908 0.17329892 0.10127295
0.68306888 0.17481336 0.65477885
0.45459705 0.72405266 0.64062835
0.46023379 0.68290629 0.63812407
0.80185818 0.67380443 0.72126053
0.37562331 0.68033805 0.39181135
0.56065644 0.68071140 0.87709632
0.13196114 0.66911487 0.54312179
0.43800624 0.79224695 0.65620397
0.57284993 0.78157689 0.54083846
position of ions in cartesian coordinates (Angst):
6.49998679 7.77320367 0.68507403
6.50227491 9.75439682 4.82071311
0.75160060 7.77193634 2.09215819
0.75335400 9.70345368 3.44501540
6.54946421 13.69988523 4.72073614
0.79041903 13.60874510 3.33971408
6.51330633 11.61226987 0.70189487
6.47280079 5.80246821 4.79061024
0.76211284 11.60973624 2.09238067
0.72503685 5.78437720 3.40452306
2.58750150 16.62438664 5.69034915
6.50180953 7.78861061 6.11720596
6.50713677 9.71145270 10.17692332
0.75507911 7.79708019 7.51576769
0.76094269 9.77545961 8.80165280
6.51523015 13.60646499 10.28081839
0.76678657 13.70628618 8.92118637
6.51421732 11.75215964 6.09962998
6.47318885 5.78292322 10.21567638
0.75763460 11.77258294 7.51267788
0.72637467 5.80368260 8.83222287
2.66707184 7.77239297 0.68544402
2.67059265 9.75357448 4.81862521
4.58342471 7.77134979 2.09038228
4.58810097 9.70215469 3.44373920
2.71974101 13.64667362 4.68660928
4.64493818 13.61644731 3.33750241
2.67935180 11.60338189 0.71670062
2.64160590 5.79944401 4.78977653
4.60237525 11.61342753 2.09355890
4.55712771 5.78528134 3.40370875
2.66957844 7.78697529 6.11516974
2.67463394 9.71111941 10.18067106
4.58527566 7.79331064 7.51469827
4.59013636 9.76616641 8.80294363
2.66598176 13.58901270 10.30379588
4.57533531 13.64315607 8.94192911
2.67433630 11.74067345 6.10746792
2.64145371 5.78228449 10.21665639
4.59509684 11.74790053 7.50137158
4.55717369 5.80250746 8.83197849
4.60275710 16.66154297 8.05011949
2.74500564 15.00492102 5.63059499
0.85466761 14.93467374 2.30180162
2.55816171 4.50154210 5.86643035
0.64049155 4.47550170 2.34099500
2.77328754 14.91006351 0.50254618
0.92856243 15.13873808 8.10297086
2.55694543 4.47533253 0.44491450
0.64259247 4.51378150 7.74603898
6.49914599 15.06605847 5.65801402
4.70427448 14.93051264 2.28893985
6.38871022 4.50648451 5.86926635
4.47358368 4.47628682 2.34041792
6.60308568 14.93050859 0.48125183
4.54959626 15.03653698 8.05736940
6.38953930 4.47651197 0.44449542
4.47327232 4.51145022 7.74748511
0.09035791 15.02250703 1.64711310
7.14940792 4.42414752 6.52147607
1.39906795 4.38841073 1.68875386
2.00771733 15.02790176 1.14950112
0.17616800 15.75525883 7.99441251
7.14757744 4.39058498 1.09775407
1.40392268 4.42773978 7.09506699
7.21684420 15.73179360 5.62981005
3.92994972 15.02637662 1.64585771
3.31812782 4.41840860 6.51914487
5.23173891 4.38984039 1.68760327
5.83867475 15.03479935 1.13666840
3.31535653 4.38900311 1.09752129
5.23442513 4.42735812 7.09600864
3.48362265 18.33750248 6.94265599
3.52681756 17.29542128 6.91551646
6.14471942 17.06490576 7.81648789
2.87843899 17.23037752 4.24616147
4.29636637 17.23983306 9.50532086
1.01123141 16.94613702 5.88595205
3.35648562 20.06460471 7.11145304
4.38980630 19.79437263 5.86120701
--------------------------------------------------------------------------------------------------------
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 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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 2345
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097149E+04 (-0.1159965E+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 = 22055.49034761
-Hartree energ DENC = -36238.19606886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79279321
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02644069
eigenvalues EBANDS = -530.05184717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.14901836 eV
energy without entropy = 2097.12257767 energy(sigma->0) = 2097.14020480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238051E+04 (-0.2151421E+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 = 22055.49034761
-Hartree energ DENC = -36238.19606886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79279321
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00395490
eigenvalues EBANDS = -2768.08052087
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.90214112 eV
energy without entropy = -140.90609602 energy(sigma->0) = -140.90345942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3211025E+03 (-0.3174254E+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 = 22055.49034761
-Hartree energ DENC = -36238.19606886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79279321
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00654086
eigenvalues EBANDS = -3089.18562508
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.00465937 eV
energy without entropy = -462.01120024 energy(sigma->0) = -462.00683966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1360382E+02 (-0.1340250E+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 = 22055.49034761
-Hartree energ DENC = -36238.19606886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79279321
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02780539
eigenvalues EBANDS = -3102.75510146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.60848200 eV
energy without entropy = -475.58067661 energy(sigma->0) = -475.59921354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5050640E+00 (-0.5046794E+00)
number of electron 325.9999683 magnetization
augmentation part 12.3507941 magnetization
Broyden mixing:
rms(total) = 0.43409E+01 rms(broyden)= 0.43379E+01
rms(prec ) = 0.45465E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36238.19606886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79279321
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02876609
eigenvalues EBANDS = -3103.25920477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.11354601 eV
energy without entropy = -476.08477992 energy(sigma->0) = -476.10395731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1933342E+02 (-0.1952178E+02)
number of electron 325.9999700 magnetization
augmentation part 7.8809011 magnetization
Broyden mixing:
rms(total) = 0.41016E+01 rms(broyden)= 0.40997E+01
rms(prec ) = 0.45005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36625.01588293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10920653
PAW double counting = 19965.88980002 -19297.51281557
entropy T*S EENTRO = 0.01921502
eigenvalues EBANDS = -2717.64186895
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.78012408 eV
energy without entropy = -456.79933909 energy(sigma->0) = -456.78652908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4559543E+01 (-0.4228327E+01)
number of electron 325.9999722 magnetization
augmentation part 9.6027089 magnetization
Broyden mixing:
rms(total) = 0.21910E+01 rms(broyden)= 0.21885E+01
rms(prec ) = 0.23324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7636
1.1627 0.3645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36663.80056757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52247552
PAW double counting = 23602.32255128 -22931.90426048
entropy T*S EENTRO = -0.02162755
eigenvalues EBANDS = -2674.71137398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.22058096 eV
energy without entropy = -452.19895341 energy(sigma->0) = -452.21337177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6865452E+01 (-0.9847146E+00)
number of electron 325.9999721 magnetization
augmentation part 9.3797276 magnetization
Broyden mixing:
rms(total) = 0.10599E+01 rms(broyden)= 0.10576E+01
rms(prec ) = 0.11228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
0.3827 0.9541 1.7024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36708.70869778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37424282
PAW double counting = 29121.75266615 -28452.26357115
entropy T*S EENTRO = -0.07350209
eigenvalues EBANDS = -2626.80848901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35512924 eV
energy without entropy = -445.28162715 energy(sigma->0) = -445.33062854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1399702E+00 (-0.1249552E+01)
number of electron 325.9999734 magnetization
augmentation part 8.9442637 magnetization
Broyden mixing:
rms(total) = 0.91233E+00 rms(broyden)= 0.90564E+00
rms(prec ) = 0.94534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
1.6898 0.9640 0.4083 0.5826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36737.20425956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.06992551
PAW double counting = 33718.69574413 -33049.82642033
entropy T*S EENTRO = 0.00321645
eigenvalues EBANDS = -2602.60552742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49509941 eV
energy without entropy = -445.49831585 energy(sigma->0) = -445.49617156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7394363E+00 (-0.9416747E-01)
number of electron 325.9999727 magnetization
augmentation part 8.9508155 magnetization
Broyden mixing:
rms(total) = 0.67699E+00 rms(broyden)= 0.67647E+00
rms(prec ) = 0.71195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.9841 1.9841 0.9935 0.3922 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36743.91661123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.53986749
PAW double counting = 34132.99567732 -33463.88040041
entropy T*S EENTRO = 0.00326962
eigenvalues EBANDS = -2595.86968775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.75566314 eV
energy without entropy = -444.75893276 energy(sigma->0) = -444.75675302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1652318E+01 (-0.2226086E+01)
number of electron 325.9999720 magnetization
augmentation part 9.7488169 magnetization
Broyden mixing:
rms(total) = 0.13836E+01 rms(broyden)= 0.13736E+01
rms(prec ) = 0.15136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
2.1888 1.0865 1.0865 0.3805 0.5843 0.5843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36761.13041271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.92424679
PAW double counting = 34277.94326158 -33608.11761735
entropy T*S EENTRO = -0.00851896
eigenvalues EBANDS = -2581.39116272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.40798156 eV
energy without entropy = -446.39946260 energy(sigma->0) = -446.40514191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2222984E+01 (-0.1050343E+00)
number of electron 325.9999726 magnetization
augmentation part 9.1430425 magnetization
Broyden mixing:
rms(total) = 0.14420E+00 rms(broyden)= 0.96318E-01
rms(prec ) = 0.10241E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
2.3935 1.1526 1.1526 0.7845 0.3737 0.5289 0.5289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36759.91855091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05324201
PAW double counting = 35058.56431393 -34389.11344891
entropy T*S EENTRO = -0.02778777
eigenvalues EBANDS = -2581.11498795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18499778 eV
energy without entropy = -444.15721001 energy(sigma->0) = -444.17573519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1650355E+00 (-0.2110177E-01)
number of electron 325.9999726 magnetization
augmentation part 9.1574787 magnetization
Broyden mixing:
rms(total) = 0.59708E-01 rms(broyden)= 0.58661E-01
rms(prec ) = 0.64470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
2.2882 1.5563 0.8018 0.8018 0.8093 0.5086 0.5086 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36764.96600283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27227848
PAW double counting = 35222.67420626 -34553.21472612
entropy T*S EENTRO = -0.01822035
eigenvalues EBANDS = -2576.46979058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35003332 eV
energy without entropy = -444.33181297 energy(sigma->0) = -444.34395987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6799862E-02 (-0.1181692E-02)
number of electron 325.9999727 magnetization
augmentation part 9.1504574 magnetization
Broyden mixing:
rms(total) = 0.40290E-01 rms(broyden)= 0.40040E-01
rms(prec ) = 0.42814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.3999 2.3999 0.9830 0.9830 0.8892 0.8892 0.5248 0.5248 0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36765.12313869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24369620
PAW double counting = 35124.55234869 -34455.05927618
entropy T*S EENTRO = -0.01817448
eigenvalues EBANDS = -2576.32451054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35683318 eV
energy without entropy = -444.33865870 energy(sigma->0) = -444.35077502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7121675E-02 (-0.9233883E-03)
number of electron 325.9999726 magnetization
augmentation part 9.1602344 magnetization
Broyden mixing:
rms(total) = 0.36614E-01 rms(broyden)= 0.36579E-01
rms(prec ) = 0.41318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
2.5365 2.5365 1.1597 1.1597 0.7934 0.7934 0.8250 0.5236 0.5236 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36767.56244926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31889886
PAW double counting = 34962.40336718 -34292.83823892
entropy T*S EENTRO = -0.01991862
eigenvalues EBANDS = -2574.03783591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36395486 eV
energy without entropy = -444.34403623 energy(sigma->0) = -444.35731532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7327848E-03 (-0.3138659E-03)
number of electron 325.9999727 magnetization
augmentation part 9.1409093 magnetization
Broyden mixing:
rms(total) = 0.17016E-01 rms(broyden)= 0.16410E-01
rms(prec ) = 0.18258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
2.5737 2.5737 1.1626 1.1626 0.8334 0.8334 0.7314 0.3727 0.5377 0.5377
0.4528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36768.26789336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36355580
PAW double counting = 34946.95109487 -34277.38847017
entropy T*S EENTRO = -0.01896180
eigenvalues EBANDS = -2573.37623480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36468764 eV
energy without entropy = -444.34572584 energy(sigma->0) = -444.35836704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1288776E-02 (-0.7498529E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1440465 magnetization
Broyden mixing:
rms(total) = 0.89483E-02 rms(broyden)= 0.89464E-02
rms(prec ) = 0.10482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
2.5315 2.5315 1.6771 1.0697 1.0697 0.9215 0.8197 0.8197 0.6781 0.5249
0.5249 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36768.56392532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36634150
PAW double counting = 34932.97222696 -34263.40640231
entropy T*S EENTRO = -0.01864626
eigenvalues EBANDS = -2573.08779281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36597642 eV
energy without entropy = -444.34733016 energy(sigma->0) = -444.35976100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1583618E-02 (-0.4846539E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1396906 magnetization
Broyden mixing:
rms(total) = 0.17097E-01 rms(broyden)= 0.17053E-01
rms(prec ) = 0.18786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.5709 2.5709 1.9031 1.1594 1.1594 0.8268 0.8268 0.9337 0.8007 0.3729
0.5314 0.5314 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36769.10900823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38856337
PAW double counting = 34936.95549070 -34267.39010131
entropy T*S EENTRO = -0.01938003
eigenvalues EBANDS = -2572.56534635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36756004 eV
energy without entropy = -444.34818001 energy(sigma->0) = -444.36110003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1715474E-02 (-0.5119239E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1495415 magnetization
Broyden mixing:
rms(total) = 0.79401E-02 rms(broyden)= 0.77179E-02
rms(prec ) = 0.91272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
2.8172 2.6373 2.1191 1.2306 1.2306 0.8960 0.8960 0.8576 0.8576 0.8376
0.3729 0.6586 0.5282 0.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36769.74037474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38871571
PAW double counting = 34924.10435933 -34254.53422799
entropy T*S EENTRO = -0.01839036
eigenvalues EBANDS = -2571.94157928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36927551 eV
energy without entropy = -444.35088515 energy(sigma->0) = -444.36314539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1053923E-02 (-0.2022252E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1458785 magnetization
Broyden mixing:
rms(total) = 0.42248E-02 rms(broyden)= 0.41686E-02
rms(prec ) = 0.48354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
3.0104 2.4065 1.9633 1.3503 1.3503 1.1020 1.1020 0.8206 0.8206 0.7294
0.7294 0.3729 0.5286 0.5286 0.5267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36770.07942380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39694188
PAW double counting = 34923.29295448 -34253.72589633
entropy T*S EENTRO = -0.01869246
eigenvalues EBANDS = -2571.60843502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37032943 eV
energy without entropy = -444.35163697 energy(sigma->0) = -444.36409861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8251884E-03 (-0.2003329E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1491369 magnetization
Broyden mixing:
rms(total) = 0.58794E-02 rms(broyden)= 0.58459E-02
rms(prec ) = 0.66189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
3.2823 2.4071 2.2384 1.1572 1.1572 1.0540 1.0540 0.9943 0.9943 0.8353
0.8353 0.3729 0.7625 0.5300 0.5300 0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36770.36969638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39771003
PAW double counting = 34923.95083781 -34254.38411969
entropy T*S EENTRO = -0.01842169
eigenvalues EBANDS = -2571.31968651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37115462 eV
energy without entropy = -444.35273293 energy(sigma->0) = -444.36501406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.7646856E-03 (-0.1056734E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1487618 magnetization
Broyden mixing:
rms(total) = 0.43021E-02 rms(broyden)= 0.43016E-02
rms(prec ) = 0.48182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
3.9308 2.3244 2.3244 1.4306 1.4306 1.3859 1.1283 1.1283 0.8417 0.8417
0.9338 0.7873 0.7873 0.3729 0.5302 0.5302 0.5847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36770.63345649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40060807
PAW double counting = 34926.84051422 -34257.27284586
entropy T*S EENTRO = -0.01847470
eigenvalues EBANDS = -2571.06048636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37191931 eV
energy without entropy = -444.35344461 energy(sigma->0) = -444.36576108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5804890E-03 (-0.1006009E-04)
number of electron 325.9999727 magnetization
augmentation part 9.1480889 magnetization
Broyden mixing:
rms(total) = 0.33088E-02 rms(broyden)= 0.33058E-02
rms(prec ) = 0.36222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
5.6326 2.6257 2.6257 1.5975 1.3802 1.3802 0.9911 0.9911 1.0788 1.0788
0.8120 0.8120 0.3729 0.7770 0.7770 0.5301 0.5301 0.5794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36770.89126560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40280866
PAW double counting = 34930.92071567 -34261.35333240
entropy T*S EENTRO = -0.01852940
eigenvalues EBANDS = -2570.80511855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37249980 eV
energy without entropy = -444.35397040 energy(sigma->0) = -444.36632333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2281625E-03 (-0.2726262E-05)
number of electron 325.9999727 magnetization
augmentation part 9.1471022 magnetization
Broyden mixing:
rms(total) = 0.11660E-02 rms(broyden)= 0.11447E-02
rms(prec ) = 0.12419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
6.2676 2.8775 2.4870 1.5961 1.4845 1.4845 1.1446 1.1446 1.0485 1.0485
0.8313 0.8313 0.3729 0.7905 0.7905 0.7877 0.5302 0.5302 0.5820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36771.01983028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40400540
PAW double counting = 34934.11301966 -34264.54772655
entropy T*S EENTRO = -0.01859967
eigenvalues EBANDS = -2570.67581834
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37272796 eV
energy without entropy = -444.35412829 energy(sigma->0) = -444.36652807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.7981493E-04 (-0.3772940E-05)
number of electron 325.9999727 magnetization
augmentation part 9.1467711 magnetization
Broyden mixing:
rms(total) = 0.84655E-03 rms(broyden)= 0.83604E-03
rms(prec ) = 0.88741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
6.4900 2.9519 2.4353 1.6052 1.4303 1.4303 1.0661 1.0661 1.0923 1.0923
0.8369 0.8369 0.3729 0.7343 0.7343 0.7548 0.7548 0.5301 0.5301 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36771.05408957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40354515
PAW double counting = 34933.94867531 -34264.38394204
entropy T*S EENTRO = -0.01863425
eigenvalues EBANDS = -2570.64058419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37280777 eV
energy without entropy = -444.35417353 energy(sigma->0) = -444.36659636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1936452E-04 (-0.2956583E-06)
number of electron 325.9999727 magnetization
augmentation part 9.1467864 magnetization
Broyden mixing:
rms(total) = 0.57961E-03 rms(broyden)= 0.57899E-03
rms(prec ) = 0.61939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
6.5948 2.9543 2.4523 1.9171 1.2853 1.2853 1.0186 1.0186 1.2500 1.2500
1.0788 1.0788 0.8329 0.8329 0.3729 0.7796 0.7796 0.7772 0.5301 0.5301
0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36771.06084767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40344892
PAW double counting = 34933.98125728 -34264.41624422
entropy T*S EENTRO = -0.01863595
eigenvalues EBANDS = -2570.63402731
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37282714 eV
energy without entropy = -444.35419118 energy(sigma->0) = -444.36661515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3472733E-04 (-0.8267195E-06)
number of electron 325.9999727 magnetization
augmentation part 9.1467430 magnetization
Broyden mixing:
rms(total) = 0.34852E-03 rms(broyden)= 0.34803E-03
rms(prec ) = 0.38007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
7.0087 3.0559 2.2762 2.2762 1.5607 1.5607 1.2960 1.2960 1.0061 1.0061
1.0138 1.0138 0.8328 0.8328 0.3729 0.8602 0.8602 0.7870 0.7870 0.5302
0.5302 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36771.08212941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40351359
PAW double counting = 34933.70548782 -34264.14000783
entropy T*S EENTRO = -0.01863449
eigenvalues EBANDS = -2570.61331337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37286187 eV
energy without entropy = -444.35422738 energy(sigma->0) = -444.36665037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2818353E-04 (-0.1501805E-06)
number of electron 325.9999727 magnetization
augmentation part 9.1467667 magnetization
Broyden mixing:
rms(total) = 0.23260E-03 rms(broyden)= 0.23254E-03
rms(prec ) = 0.25798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
7.3009 3.1685 2.6746 2.6746 1.7929 1.4214 1.4214 0.9804 0.9804 1.1795
1.1795 1.0277 1.0277 0.8318 0.8318 0.3729 0.8214 0.8214 0.7975 0.7975
0.5301 0.5301 0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36771.08884777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40289095
PAW double counting = 34932.89684014 -34263.33104614
entropy T*S EENTRO = -0.01863355
eigenvalues EBANDS = -2570.60631549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37289005 eV
energy without entropy = -444.35425650 energy(sigma->0) = -444.36667886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1851161E-04 (-0.8378450E-07)
number of electron 325.9999727 magnetization
augmentation part 9.1468394 magnetization
Broyden mixing:
rms(total) = 0.18613E-03 rms(broyden)= 0.18587E-03
rms(prec ) = 0.19771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
7.3737 3.4892 2.9023 2.5078 1.7818 1.4772 1.4772 1.3352 1.3352 1.0104
1.0104 0.9950 0.9950 0.8342 0.8342 0.9322 0.9322 0.3729 0.7848 0.7848
0.7903 0.5302 0.5302 0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36771.09433891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40244158
PAW double counting = 34932.11107859 -34262.54496645
entropy T*S EENTRO = -0.01862982
eigenvalues EBANDS = -2570.60071537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37290856 eV
energy without entropy = -444.35427874 energy(sigma->0) = -444.36669862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7264938E-05 (-0.5572315E-07)
number of electron 325.9999727 magnetization
augmentation part 9.1468394 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22055.49034761
-Hartree energ DENC = -36771.09711104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40228038
PAW double counting = 34932.11437041 -34262.54828353
entropy T*S EENTRO = -0.01862685
eigenvalues EBANDS = -2570.59776701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37291583 eV
energy without entropy = -444.35428898 energy(sigma->0) = -444.36670688
--------------------------------------------------------------------------------------------------------
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 -89.6077 2 -89.6499 3 -89.6074 4 -89.6174 5 -89.7431
6 -89.7540 7 -89.4741 8 -89.9509 9 -89.4757 10 -89.9444
11 -90.5012 12 -89.5784 13 -89.6203 14 -89.5847 15 -89.6655
16 -89.7370 17 -89.7418 18 -89.5921 19 -89.9414 20 -89.6021
21 -89.9514 22 -89.6049 23 -89.6569 24 -89.6069 25 -89.6198
26 -89.8715 27 -89.7276 28 -89.4529 29 -89.9526 30 -89.4707
31 -89.9426 32 -89.5812 33 -89.6212 34 -89.5825 35 -89.6621
36 -89.6847 37 -89.8535 38 -89.6145 39 -89.9401 40 -89.6194
41 -89.9494 42 -90.4417 43 -76.5573 44 -76.6022 45 -76.7435
46 -76.7488 47 -76.5305 48 -76.3509 49 -76.7471 50 -76.7466
51 -76.3062 52 -76.5568 53 -76.7409 54 -76.7456 55 -76.5680
56 -76.5296 57 -76.7474 58 -76.7413 59 -39.8102 60 -40.0512
61 -40.0842 62 -39.7570 63 -40.2391 64 -40.0807 65 -40.0540
66 -40.1721 67 -39.7308 68 -40.0559 69 -40.0815 70 -39.7315
71 -40.0820 72 -40.0498 73 -38.5045 74 -68.3383 75 -80.8000
76 -80.5589 77 -80.5358 78 -80.9693 79 -79.8641 80 -79.6414
E-fermi : -0.5815 XC(G=0): -5.5573 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2584 2.00000
2 -25.1356 2.00000
3 -24.6093 2.00000
4 -24.5455 2.00000
5 -23.9911 2.00000
6 -21.4840 2.00000
7 -21.4408 2.00000
8 -21.3714 2.00000
9 -20.9529 2.00000
10 -20.9521 2.00000
11 -20.9483 2.00000
12 -20.9466 2.00000
13 -20.9018 2.00000
14 -20.8037 2.00000
15 -20.7695 2.00000
16 -20.7035 2.00000
17 -20.6209 2.00000
18 -20.5810 2.00000
19 -20.5535 2.00000
20 -20.5123 2.00000
21 -20.4510 2.00000
22 -20.2273 2.00000
23 -16.4043 2.00000
24 -12.1271 2.00000
25 -11.4616 2.00000
26 -11.1365 2.00000
27 -11.0524 2.00000
28 -10.7468 2.00000
29 -10.7346 2.00000
30 -10.5041 2.00000
31 -10.4278 2.00000
32 -10.2346 2.00000
33 -10.2050 2.00000
34 -10.1008 2.00000
35 -10.0838 2.00000
36 -9.9963 2.00000
37 -9.9920 2.00000
38 -9.8575 2.00000
39 -9.8258 2.00000
40 -9.8076 2.00000
41 -9.5204 2.00000
42 -9.4807 2.00000
43 -9.4090 2.00000
44 -9.3953 2.00000
45 -9.2602 2.00000
46 -9.1517 2.00000
47 -9.0840 2.00000
48 -8.9273 2.00000
49 -8.8506 2.00000
50 -8.6934 2.00000
51 -8.6340 2.00000
52 -8.5039 2.00000
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54 -8.2588 2.00000
55 -8.1569 2.00000
56 -8.0187 2.00000
57 -7.9261 2.00000
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60 -7.5699 2.00000
61 -7.4750 2.00000
62 -7.4425 2.00000
63 -7.3938 2.00000
64 -7.3675 2.00000
65 -7.0712 2.00000
66 -7.0240 2.00000
67 -6.9555 2.00000
68 -6.8948 2.00000
69 -6.8467 2.00000
70 -6.8002 2.00000
71 -6.7367 2.00000
72 -6.6845 2.00000
73 -6.6057 2.00000
74 -6.5975 2.00000
75 -6.5362 2.00000
76 -6.4647 2.00000
77 -6.3829 2.00000
78 -6.3411 2.00000
79 -6.1827 2.00000
80 -6.1095 2.00000
81 -6.0441 2.00000
82 -5.9081 2.00000
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84 -5.7295 2.00000
85 -5.6139 2.00000
86 -5.5575 2.00000
87 -5.5123 2.00000
88 -5.5013 2.00000
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90 -5.4300 2.00000
91 -5.3410 2.00000
92 -5.2244 2.00000
93 -5.2067 2.00000
94 -5.1284 2.00000
95 -5.0328 2.00000
96 -4.9203 2.00000
97 -4.8914 2.00000
98 -4.8203 2.00000
99 -4.7721 2.00000
100 -4.7703 2.00000
101 -4.7432 2.00000
102 -4.7202 2.00000
103 -4.5918 2.00000
104 -4.5680 2.00000
105 -4.5049 2.00000
106 -4.4764 2.00000
107 -4.4515 2.00000
108 -4.4274 2.00000
109 -4.4064 2.00000
110 -4.3951 2.00000
111 -4.3518 2.00000
112 -4.3170 2.00000
113 -4.2688 2.00000
114 -4.2191 2.00000
115 -4.1927 2.00000
116 -4.1800 2.00000
117 -4.1643 2.00000
118 -4.0954 2.00000
119 -4.0223 2.00000
120 -3.9795 2.00000
121 -3.9390 2.00000
122 -3.9105 2.00000
123 -3.8608 2.00000
124 -3.8549 2.00000
125 -3.7836 2.00000
126 -3.5519 2.00000
127 -3.5029 2.00000
128 -3.4851 2.00000
129 -3.4763 2.00000
130 -3.3970 2.00000
131 -3.3259 2.00000
132 -3.2874 2.00000
133 -3.2508 2.00000
134 -3.2266 2.00000
135 -3.2186 2.00000
136 -2.9593 2.00000
137 -2.9236 2.00000
138 -2.5575 2.00000
139 -2.4381 2.00000
140 -2.4115 2.00000
141 -2.3270 2.00000
142 -2.2629 2.00000
143 -2.2310 2.00000
144 -2.1126 2.00000
145 -2.0993 2.00000
146 -2.0880 2.00000
147 -2.0614 2.00000
148 -2.0526 2.00000
149 -2.0196 2.00000
150 -2.0092 2.00000
151 -1.9909 2.00000
152 -1.9327 2.00000
153 -1.8576 2.00000
154 -1.8513 2.00000
155 -1.7308 2.00000
156 -1.7140 2.00000
157 -1.5758 2.00000
158 -1.5449 2.00000
159 -1.4295 2.00000
160 -1.2185 2.00006
161 -1.0229 2.00774
162 -0.7589 2.01820
163 -0.5108 0.44132
164 -0.4390 0.07163
165 0.5387 -0.00000
166 0.8603 -0.00000
167 0.8666 -0.00000
168 0.9325 -0.00000
169 0.9352 -0.00000
170 0.9401 -0.00000
171 1.1069 -0.00000
172 1.1357 -0.00000
173 1.1658 -0.00000
174 1.2246 -0.00000
175 1.2755 -0.00000
176 1.4401 -0.00000
177 1.4539 -0.00000
178 1.6012 -0.00000
179 1.7540 -0.00000
180 1.7941 -0.00000
181 1.9187 -0.00000
182 1.9227 -0.00000
183 2.2944 -0.00000
184 2.3026 -0.00000
185 2.3796 -0.00000
186 2.4542 -0.00000
187 2.4575 -0.00000
188 2.4964 -0.00000
189 2.6214 -0.00000
190 2.6695 -0.00000
191 2.6863 -0.00000
192 2.7190 -0.00000
193 2.7420 -0.00000
194 2.7633 -0.00000
195 2.7718 -0.00000
196 3.0402 -0.00000
197 3.0454 -0.00000
198 3.1213 -0.00000
199 3.2010 -0.00000
200 3.3887 -0.00000
201 3.4084 -0.00000
202 3.4138 -0.00000
203 3.4291 -0.00000
204 3.4412 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2569 2.00000
2 -25.1359 2.00000
3 -24.6087 2.00000
4 -24.5450 2.00000
5 -23.9909 2.00000
6 -21.3268 2.00000
7 -21.3248 2.00000
8 -21.2938 2.00000
9 -21.2918 2.00000
10 -21.2083 2.00000
11 -21.1892 2.00000
12 -20.9007 2.00000
13 -20.6862 2.00000
14 -20.6517 2.00000
15 -20.6330 2.00000
16 -20.6312 2.00000
17 -20.5927 2.00000
18 -20.5906 2.00000
19 -20.5689 2.00000
20 -20.5539 2.00000
21 -20.3995 2.00000
22 -20.3700 2.00000
23 -16.4038 2.00000
24 -11.6041 2.00000
25 -11.5902 2.00000
26 -11.0093 2.00000
27 -10.9639 2.00000
28 -10.7917 2.00000
29 -10.7065 2.00000
30 -10.6007 2.00000
31 -10.5828 2.00000
32 -10.5528 2.00000
33 -10.4178 2.00000
34 -10.3568 2.00000
35 -10.2851 2.00000
36 -10.1405 2.00000
37 -10.0817 2.00000
38 -10.0520 2.00000
39 -10.0136 2.00000
40 -9.5998 2.00000
41 -9.5670 2.00000
42 -9.4503 2.00000
43 -9.3882 2.00000
44 -9.3251 2.00000
45 -9.2593 2.00000
46 -9.1623 2.00000
47 -9.1590 2.00000
48 -9.1197 2.00000
49 -9.0878 2.00000
50 -8.5784 2.00000
51 -8.4716 2.00000
52 -8.4269 2.00000
53 -8.2244 2.00000
54 -8.2190 2.00000
55 -8.1406 2.00000
56 -8.0673 2.00000
57 -7.9470 2.00000
58 -7.8331 2.00000
59 -7.6186 2.00000
60 -7.3431 2.00000
61 -7.3357 2.00000
62 -7.2922 2.00000
63 -7.2829 2.00000
64 -7.1912 2.00000
65 -7.1533 2.00000
66 -7.1055 2.00000
67 -6.9578 2.00000
68 -6.8843 2.00000
69 -6.8413 2.00000
70 -6.6434 2.00000
71 -6.5325 2.00000
72 -6.4440 2.00000
73 -6.4228 2.00000
74 -6.3652 2.00000
75 -6.3087 2.00000
76 -6.1617 2.00000
77 -5.9593 2.00000
78 -5.8456 2.00000
79 -5.8096 2.00000
80 -5.7734 2.00000
81 -5.7444 2.00000
82 -5.7248 2.00000
83 -5.6638 2.00000
84 -5.6410 2.00000
85 -5.5923 2.00000
86 -5.5137 2.00000
87 -5.4357 2.00000
88 -5.4020 2.00000
89 -5.2375 2.00000
90 -5.2309 2.00000
91 -5.2188 2.00000
92 -5.1898 2.00000
93 -5.1426 2.00000
94 -5.1268 2.00000
95 -5.0984 2.00000
96 -4.9834 2.00000
97 -4.9536 2.00000
98 -4.8902 2.00000
99 -4.8730 2.00000
100 -4.8383 2.00000
101 -4.7842 2.00000
102 -4.7590 2.00000
103 -4.7467 2.00000
104 -4.6975 2.00000
105 -4.6755 2.00000
106 -4.6582 2.00000
107 -4.5561 2.00000
108 -4.5061 2.00000
109 -4.4583 2.00000
110 -4.3872 2.00000
111 -4.3638 2.00000
112 -4.3272 2.00000
113 -4.3121 2.00000
114 -4.2685 2.00000
115 -4.2250 2.00000
116 -4.1699 2.00000
117 -4.1274 2.00000
118 -4.1059 2.00000
119 -4.0845 2.00000
120 -4.0279 2.00000
121 -4.0021 2.00000
122 -3.9515 2.00000
123 -3.8707 2.00000
124 -3.8356 2.00000
125 -3.7482 2.00000
126 -3.7172 2.00000
127 -3.6717 2.00000
128 -3.6501 2.00000
129 -3.5982 2.00000
130 -3.5942 2.00000
131 -3.4675 2.00000
132 -3.4198 2.00000
133 -3.2461 2.00000
134 -3.2131 2.00000
135 -3.1319 2.00000
136 -3.1078 2.00000
137 -3.0341 2.00000
138 -3.0292 2.00000
139 -2.8736 2.00000
140 -2.8553 2.00000
141 -2.8463 2.00000
142 -2.8025 2.00000
143 -2.6863 2.00000
144 -2.6460 2.00000
145 -2.5531 2.00000
146 -2.4873 2.00000
147 -2.4161 2.00000
148 -2.2601 2.00000
149 -2.1012 2.00000
150 -2.0974 2.00000
151 -2.0537 2.00000
152 -1.9951 2.00000
153 -1.9763 2.00000
154 -1.9474 2.00000
155 -1.9330 2.00000
156 -1.8104 2.00000
157 -1.8007 2.00000
158 -1.7157 2.00000
159 -1.6893 2.00000
160 -1.6293 2.00000
161 -1.6236 2.00000
162 -1.4832 2.00000
163 -1.4724 2.00000
164 -0.5105 0.43912
165 0.5995 -0.00000
166 0.6072 -0.00000
167 1.0745 -0.00000
168 1.0754 -0.00000
169 1.7703 -0.00000
170 1.7943 -0.00000
171 1.8355 -0.00000
172 1.8416 -0.00000
173 1.8611 -0.00000
174 1.8734 -0.00000
175 2.0204 -0.00000
176 2.0277 -0.00000
177 2.2180 -0.00000
178 2.2344 -0.00000
179 2.4135 -0.00000
180 2.4233 -0.00000
181 2.4899 -0.00000
182 2.5006 -0.00000
183 2.5936 -0.00000
184 2.6046 -0.00000
185 2.6106 -0.00000
186 2.6272 -0.00000
187 2.6357 -0.00000
188 2.6486 -0.00000
189 2.8292 -0.00000
190 2.8361 -0.00000
191 2.8637 -0.00000
192 2.8824 -0.00000
193 3.0407 -0.00000
194 3.0606 -0.00000
195 3.5625 -0.00000
196 3.5706 -0.00000
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198 3.6526 -0.00000
199 3.7179 -0.00000
200 3.7229 -0.00000
201 3.7368 -0.00000
202 3.7440 -0.00000
203 3.8480 -0.00000
204 3.8624 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2578 2.00000
2 -25.1350 2.00000
3 -24.6090 2.00000
4 -24.5453 2.00000
5 -23.9907 2.00000
6 -21.4671 2.00000
7 -21.4585 2.00000
8 -21.3710 2.00000
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10 -20.9516 2.00000
11 -20.9487 2.00000
12 -20.9468 2.00000
13 -20.9012 2.00000
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16 -20.7082 2.00000
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25 -11.8492 2.00000
26 -11.2485 2.00000
27 -11.2189 2.00000
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32 -10.1022 2.00000
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34 -10.0377 2.00000
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106 -4.5538 2.00000
107 -4.5087 2.00000
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120 -4.0540 2.00000
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124 -3.7249 2.00000
125 -3.4142 2.00000
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127 -3.3633 2.00000
128 -3.3436 2.00000
129 -3.2301 2.00000
130 -3.2148 2.00000
131 -3.2017 2.00000
132 -3.1942 2.00000
133 -3.1793 2.00000
134 -3.1387 2.00000
135 -2.9258 2.00000
136 -2.9139 2.00000
137 -2.7380 2.00000
138 -2.7135 2.00000
139 -2.6092 2.00000
140 -2.5586 2.00000
141 -2.5438 2.00000
142 -2.4784 2.00000
143 -2.4633 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28008.86012-33436.56678 27483.13146 78.52957 -74.83128 -136.89574
Hartree 32442.16662-27167.12261 31496.06327 69.76927 -82.55248 -86.34257
E(xc) -1327.93752 -1329.52009 -1327.35738 0.09251 0.01111 -0.20390
Local -64700.62891 56326.04287-63206.45722 -162.17490 163.16347 200.63401
n-local 896.78835 907.56902 909.45870 -2.67367 1.86597 0.37432
augment -25.96548 -17.59363 -26.19825 1.52472 -1.14971 5.06724
Kinetic 4559.07419 4554.96026 4507.28570 14.77455 -7.18120 15.93534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0859772 -17.6742919 -19.5170542 -0.1579484 -0.6741202 -1.4312876
in kB -2.3507653 -13.4635190 -14.8672565 -0.1203183 -0.5135159 -1.0902936
external PRESSURE = -10.2271803 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
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length of vectors
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0.402E+02 -.849E+02 0.314E+02 -.453E+02 0.858E+02 -.359E+02 0.511E+01 -.833E+00 0.451E+01 -.259E-04 -.180E-03 -.100E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.805E+00 -.466E+01 -.289E-04 0.109E-03 0.196E-05
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.845E+00 0.470E+01 -.344E-04 0.286E-04 -.122E-04
0.421E+02 -.854E+02 -.291E+02 -.472E+02 0.864E+02 0.336E+02 0.514E+01 -.105E+01 -.447E+01 -.598E-04 -.171E-03 0.361E-04
0.483E+02 -.117E+03 -.117E+02 -.544E+02 0.122E+03 0.107E+02 0.609E+01 -.532E+01 0.102E+01 -.851E-04 -.842E-04 -.116E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.836E+00 -.470E+01 -.292E-04 0.208E-04 -.387E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.830E+00 0.466E+01 -.399E-04 0.102E-03 0.662E-04
-.379E+02 -.116E+03 0.209E+02 0.437E+02 0.122E+03 -.210E+02 -.579E+01 -.567E+01 0.612E-01 0.630E-04 -.985E-04 0.276E-05
0.379E+02 -.819E+02 0.295E+02 -.430E+02 0.828E+02 -.339E+02 0.515E+01 -.892E+00 0.440E+01 -.389E-04 -.168E-03 -.266E-04
-.412E+02 0.108E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.317E-04 0.105E-03 -.263E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.840E+00 0.471E+01 -.318E-04 0.267E-04 -.153E-04
0.348E+02 -.848E+02 -.334E+02 -.398E+02 0.857E+02 0.378E+02 0.504E+01 -.940E+00 -.444E+01 -.376E-04 -.171E-03 0.217E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 -.318E-04 0.190E-04 -.422E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.318E-04 0.982E-04 0.554E-04
0.116E+02 -.139E+03 -.120E+02 -.119E+02 0.146E+03 0.121E+02 0.259E+00 -.667E+01 -.159E+00 -.196E-04 -.135E-03 0.472E-04
0.165E+02 -.480E+03 -.208E+02 -.174E+02 0.477E+03 0.218E+02 0.855E+00 0.296E+01 -.997E+00 0.954E-07 -.633E-03 0.857E-04
-.209E+03 -.752E+03 -.531E+02 0.251E+03 0.766E+03 0.459E+02 -.413E+02 -.142E+02 0.707E+01 -.151E-03 -.713E-03 0.527E-04
-.409E+02 -.766E+03 0.332E+03 0.500E+02 0.785E+03 -.375E+03 -.896E+01 -.195E+02 0.432E+02 -.711E-04 -.827E-03 0.359E-03
0.488E+02 -.784E+03 -.327E+03 -.583E+02 0.802E+03 0.371E+03 0.949E+01 -.183E+02 -.432E+02 0.101E-03 -.607E-03 -.397E-03
0.199E+03 -.744E+03 0.511E+02 -.239E+03 0.757E+03 -.451E+02 0.400E+02 -.128E+02 -.609E+01 0.102E-03 -.759E-03 0.108E-03
0.159E+03 -.762E+03 -.199E+03 -.168E+03 0.771E+03 0.210E+03 0.918E+01 -.882E+01 -.111E+02 -.631E-03 0.588E-03 0.120E-02
-.192E+03 -.695E+03 0.248E+03 0.202E+03 0.696E+03 -.260E+03 -.102E+02 -.178E-01 0.123E+02 0.700E-03 0.106E-03 -.696E-03
-----------------------------------------------------------------------------------------------
-.709E+02 0.455E+01 0.600E+01 0.171E-12 0.136E-11 0.455E-12 0.709E+02 -.454E+01 -.603E+01 -.134E-02 -.144E-01 0.800E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49999 7.77320 0.68507 0.000715 0.007689 0.000286
6.50227 9.75440 4.82071 -0.004243 0.005356 -0.005162
0.75160 7.77194 2.09216 0.001833 0.005192 0.004236
0.75335 9.70345 3.44502 -0.003629 0.001459 0.011423
6.54946 13.69989 4.72074 0.003290 0.014933 0.017978
0.79042 13.60875 3.33971 -0.002612 -0.021115 -0.009340
6.51331 11.61227 0.70189 0.006362 -0.021576 0.012060
6.47280 5.80247 4.79061 0.003057 0.001031 0.001135
0.76211 11.60974 2.09238 -0.010691 -0.018810 -0.011495
0.72504 5.78438 3.40452 0.001806 0.000026 0.002654
2.58750 16.62439 5.69035 -0.058207 -0.048251 0.084260
6.50181 7.78861 6.11721 0.002312 0.003369 0.003898
6.50714 9.71145 10.17692 0.006562 0.009774 -0.004434
0.75508 7.79708 7.51577 0.001735 0.003442 -0.001813
0.76094 9.77546 8.80165 -0.005188 -0.009814 0.003607
6.51523 13.60646 10.28082 -0.001951 -0.011590 0.018765
0.76679 13.70629 8.92119 0.005025 0.010230 0.017260
6.51422 11.75216 6.09963 -0.002969 -0.008192 -0.006751
6.47319 5.78292 10.21568 0.001224 0.000282 -0.002380
0.75763 11.77258 7.51268 -0.002735 -0.025502 -0.002767
0.72637 5.80368 8.83222 0.002084 0.004134 -0.002242
2.66707 7.77239 0.68544 -0.000199 -0.000846 0.000557
2.67059 9.75357 4.81863 0.005131 -0.025938 -0.020506
4.58342 7.77135 2.09038 0.000857 0.009503 0.006159
4.58810 9.70215 3.44374 0.001607 0.016941 0.003215
2.71974 13.64667 4.68661 -0.008333 0.049494 0.045130
4.64494 13.61645 3.33750 -0.004909 -0.014423 0.004833
2.67935 11.60338 0.71670 0.002962 -0.024157 0.028254
2.64161 5.79944 4.78978 0.000427 0.002660 0.000731
4.60238 11.61343 2.09356 0.018262 -0.017332 -0.025522
4.55713 5.78528 3.40371 0.000666 -0.001561 0.003914
2.66958 7.78698 6.11517 0.000589 -0.002042 0.002952
2.67463 9.71112 10.18067 -0.005635 -0.000637 -0.006754
4.58528 7.79331 7.51470 0.000218 -0.007741 -0.006758
4.59014 9.76617 8.80294 0.004623 -0.020365 0.013092
2.66598 13.58901 10.30380 0.029536 -0.008792 0.006874
4.57534 13.64316 8.94193 0.032534 0.017607 -0.014890
2.67434 11.74067 6.10747 -0.000887 -0.032271 -0.002742
2.64145 5.78228 10.21666 0.000531 -0.001630 -0.001390
4.59510 11.74790 7.50137 0.003591 -0.015764 0.013253
4.55717 5.80251 8.83198 -0.000858 -0.002167 0.000582
4.60276 16.66154 8.05012 -0.067880 0.007391 -0.052646
2.74501 15.00492 5.63059 -0.006968 0.039261 -0.018417
0.85467 14.93467 2.30180 -0.007720 -0.003145 -0.000907
2.55816 4.50154 5.86643 0.001062 0.005894 -0.000100
0.64049 4.47550 2.34100 0.001581 0.003064 0.001785
2.77329 14.91006 0.50255 -0.002409 0.002235 0.011140
0.92856 15.13874 8.10297 -0.114296 0.029979 0.009455
2.55695 4.47533 0.44491 0.002093 0.001117 -0.000669
0.64259 4.51378 7.74604 0.001909 0.002904 0.002034
6.49915 15.06606 5.65801 -0.048525 -0.051421 -0.015408
4.70427 14.93051 2.28894 0.001665 0.003632 0.002140
6.38871 4.50648 5.86927 0.001517 0.001144 -0.001255
4.47358 4.47629 2.34042 0.001059 -0.000064 0.001594
6.60309 14.93051 0.48125 0.000270 0.014741 0.007138
4.54960 15.03654 8.05737 -0.028218 -0.015198 0.022568
6.38954 4.47651 0.44450 0.000507 0.002060 -0.001345
4.47327 4.51145 7.74749 0.001544 -0.000030 0.001448
0.09036 15.02251 1.64711 -0.004825 0.014255 0.000834
7.14941 4.42415 6.52148 0.002716 -0.000941 0.000866
1.39907 4.38841 1.68875 0.002770 -0.000664 -0.000949
2.00772 15.02790 1.14950 -0.004113 0.010301 0.007207
0.17617 15.75526 7.99441 0.008645 -0.043383 0.027836
7.14758 4.39058 1.09775 0.002140 -0.001081 0.000685
1.40392 4.42774 7.09507 0.002229 -0.000805 0.000102
7.21684 15.73179 5.62981 0.016094 0.040179 -0.028231
3.92995 15.02638 1.64586 -0.000576 0.005529 0.006377
3.31813 4.41841 6.51914 0.002892 0.001877 0.000916
5.23174 4.38984 1.68760 0.002606 -0.001161 -0.000862
5.83867 15.03480 1.13667 0.002837 -0.001333 -0.015768
3.31536 4.38900 1.09752 0.003039 -0.000686 0.001708
5.23443 4.42736 7.09601 0.003050 -0.001187 -0.000955
3.48362 18.33750 6.94266 -0.031253 -0.047226 0.021521
3.52682 17.29542 6.91552 0.043696 -0.032850 -0.006828
6.14472 17.06491 7.81649 0.059493 -0.013754 -0.051267
2.87844 17.23038 4.24616 0.116555 0.021504 -0.091979
4.29637 17.23983 9.50532 -0.031978 -0.032682 0.094870
1.01123 16.94614 5.88595 -0.032195 -0.055224 -0.025142
3.35649 20.06460 7.11145 0.049073 0.056155 -0.061103
4.38981 19.79437 5.86121 0.025420 0.217008 -0.030558
-----------------------------------------------------------------------------------
total drift: 0.000122 -0.005174 -0.022009
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3729158258 eV
energy without entropy= -444.3542889785 energy(sigma->0) = -444.36670688
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.724 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.925 0.163 1.793
6 0.709 0.930 0.151 1.790
7 0.726 0.939 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.059 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.929 0.151 1.789
17 0.705 0.925 0.163 1.793
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.920 0.165 1.790
27 0.709 0.928 0.152 1.790
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 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 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.933 0.153 1.795
37 0.704 0.921 0.167 1.792
38 0.724 0.922 0.056 1.703
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.958 0.489 2.075
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.940 0.010 4.195
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.188
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 0.147 0.006 0.000 0.153
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 0.153
67 0.136 0.006 0.000 0.143
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.960 2.266 0.008 3.234
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.547 0.003 5.055
--------------------------------------------------
tot 61.83 110.41 5.01 177.25
total amount of memory used by VASP MPI-rank0 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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): 783.282
User time (sec): 781.486
System time (sec): 1.796
Elapsed time (sec): 783.361
Maximum memory used (kb): 1587668.
Average memory used (kb): N/A
Minor page faults: 176450
Major page faults: 0
Voluntary context switches: 8075