iterations/neb0_image07_iter63_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 22:17:11
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 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36
5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37
6 0.104 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38
7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 14 2.36 33 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.105 0.543 0.827- 48 1.65 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.694- 38 2.38 18 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.319- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.358 0.542 0.434- 43 1.64 27 2.37 6 2.38 38 2.40
27 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.352 0.458 0.068- 36 2.34 33 2.34 30 2.36 9 2.36
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.604 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.352 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.596 0.660 0.745- 77 1.59 75 1.60 56 1.64 74 1.71
43 0.368 0.596 0.514- 26 1.64 11 1.67
44 0.111 0.590 0.211- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.048- 62 1.01 36 1.68
48 0.144 0.601 0.765- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.65
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.597 0.595 0.745- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.053 0.620 0.720- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.936 0.623 0.516- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.432 0.755 0.661- 79 0.97
74 0.443 0.687 0.649- 42 1.71 11 1.74
75 0.791 0.679 0.715- 42 1.60
76 0.302 0.681 0.379- 11 1.61
77 0.545 0.681 0.879- 42 1.59
78 0.139 0.667 0.564- 11 1.67
79 0.430 0.794 0.665- 73 0.97
80 0.571 0.686 0.489- 11 1.86
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)
0.849233220 0.307543150 0.063079210
0.849655370 0.385243060 0.444891610
0.099308010 0.307400350 0.193142880
0.099636840 0.383593260 0.318335370
0.857884600 0.540772730 0.438134870
0.104496220 0.538191820 0.307468760
0.852146370 0.459001360 0.064832330
0.845394680 0.229658720 0.442254640
0.100592230 0.458946770 0.194305730
0.095291790 0.228921870 0.313977460
0.345161240 0.661788540 0.517081890
0.849451080 0.307906100 0.564868500
0.850482860 0.384126160 0.938913830
0.099675750 0.309059040 0.694137410
0.100218760 0.387609890 0.811576260
0.850394520 0.537914840 0.948878250
0.104555540 0.542569970 0.827354340
0.851002040 0.463886050 0.562968940
0.845436580 0.228897300 0.942663150
0.100074320 0.466825290 0.693639990
0.095673060 0.230068680 0.814776880
0.349028990 0.307428210 0.062948280
0.349274260 0.386443860 0.445166670
0.598878980 0.307727540 0.193230330
0.599509700 0.383985210 0.318521310
0.357824470 0.541826810 0.433708330
0.609614250 0.538374130 0.307299370
0.351724900 0.458116670 0.068079790
0.345295230 0.229864160 0.442087310
0.603600830 0.459098470 0.193490780
0.595344980 0.229161170 0.313989880
0.348925750 0.308523010 0.563959610
0.349487100 0.384035890 0.939554360
0.598774060 0.308248460 0.693530660
0.599548000 0.386227730 0.812385910
0.351542850 0.536203370 0.953433470
0.598167570 0.539669510 0.824416150
0.349324750 0.465150610 0.563125880
0.345501290 0.228850460 0.942803820
0.599787710 0.464496570 0.692197430
0.595322730 0.229565180 0.814629430
0.596062080 0.659969480 0.744618250
0.368169760 0.596330060 0.514310240
0.110671280 0.589848250 0.210817410
0.334591610 0.178438210 0.540829440
0.084292450 0.177186910 0.216100540
0.365110310 0.588640420 0.047790670
0.143579360 0.600990520 0.764989300
0.334330580 0.177259540 0.041017760
0.084555080 0.179244640 0.714353620
0.863161320 0.591816210 0.533310130
0.615094790 0.590730330 0.212485130
0.834346610 0.178242170 0.541011470
0.584548920 0.177478840 0.215941570
0.860544270 0.590016070 0.044629190
0.596986650 0.595264010 0.745325440
0.834447390 0.177274260 0.040836930
0.584578780 0.178607220 0.714619060
0.010872440 0.593090120 0.150210730
0.933455450 0.175102890 0.601323490
0.183148400 0.173714840 0.155801070
0.263547520 0.594086980 0.105657260
0.053264570 0.619829850 0.720280030
0.933366040 0.173811570 0.101081790
0.183937160 0.175657110 0.654381120
0.936431330 0.622616240 0.515624580
0.513492260 0.594104860 0.153027660
0.433752140 0.174858790 0.600929080
0.683452110 0.174028530 0.155659160
0.760841980 0.594386630 0.105048050
0.433274700 0.173873770 0.101269210
0.683811010 0.175258520 0.654425030
0.431988390 0.755364760 0.660752510
0.443191050 0.687482490 0.649103000
0.790745250 0.678882180 0.714833770
0.301967130 0.680801030 0.378522000
0.545473660 0.680512150 0.879048440
0.138509760 0.667015040 0.564399060
0.429601710 0.793720260 0.664724960
0.570603910 0.685976610 0.489322070
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)
0.84923322 0.30754315 0.06307921
0.84965537 0.38524306 0.44489161
0.09930801 0.30740035 0.19314288
0.09963684 0.38359326 0.31833537
0.85788460 0.54077273 0.43813487
0.10449622 0.53819182 0.30746876
0.85214637 0.45900136 0.06483233
0.84539468 0.22965872 0.44225464
0.10059223 0.45894677 0.19430573
0.09529179 0.22892187 0.31397746
0.34516124 0.66178854 0.51708189
0.84945108 0.30790610 0.56486850
0.85048286 0.38412616 0.93891383
0.09967575 0.30905904 0.69413741
0.10021876 0.38760989 0.81157626
0.85039452 0.53791484 0.94887825
0.10455554 0.54256997 0.82735434
0.85100204 0.46388605 0.56296894
0.84543658 0.22889730 0.94266315
0.10007432 0.46682529 0.69363999
0.09567306 0.23006868 0.81477688
0.34902899 0.30742821 0.06294828
0.34927426 0.38644386 0.44516667
0.59887898 0.30772754 0.19323033
0.59950970 0.38398521 0.31852131
0.35782447 0.54182681 0.43370833
0.60961425 0.53837413 0.30729937
0.35172490 0.45811667 0.06807979
0.34529523 0.22986416 0.44208731
0.60360083 0.45909847 0.19349078
0.59534498 0.22916117 0.31398988
0.34892575 0.30852301 0.56395961
0.34948710 0.38403589 0.93955436
0.59877406 0.30824846 0.69353066
0.59954800 0.38622773 0.81238591
0.35154285 0.53620337 0.95343347
0.59816757 0.53966951 0.82441615
0.34932475 0.46515061 0.56312588
0.34550129 0.22885046 0.94280382
0.59978771 0.46449657 0.69219743
0.59532273 0.22956518 0.81462943
0.59606208 0.65996948 0.74461825
0.36816976 0.59633006 0.51431024
0.11067128 0.58984825 0.21081741
0.33459161 0.17843821 0.54082944
0.08429245 0.17718691 0.21610054
0.36511031 0.58864042 0.04779067
0.14357936 0.60099052 0.76498930
0.33433058 0.17725954 0.04101776
0.08455508 0.17924464 0.71435362
0.86316132 0.59181621 0.53331013
0.61509479 0.59073033 0.21248513
0.83434661 0.17824217 0.54101147
0.58454892 0.17747884 0.21594157
0.86054427 0.59001607 0.04462919
0.59698665 0.59526401 0.74532544
0.83444739 0.17727426 0.04083693
0.58457878 0.17860722 0.71461906
0.01087244 0.59309012 0.15021073
0.93345545 0.17510289 0.60132349
0.18314840 0.17371484 0.15580107
0.26354752 0.59408698 0.10565726
0.05326457 0.61982985 0.72028003
0.93336604 0.17381157 0.10108179
0.18393716 0.17565711 0.65438112
0.93643133 0.62261624 0.51562458
0.51349226 0.59410486 0.15302766
0.43375214 0.17485879 0.60092908
0.68345211 0.17402853 0.15565916
0.76084198 0.59438663 0.10504805
0.43327470 0.17387377 0.10126921
0.68381101 0.17525852 0.65442503
0.43198839 0.75536476 0.66075251
0.44319105 0.68748249 0.64910300
0.79074525 0.67888218 0.71483377
0.30196713 0.68080103 0.37852200
0.54547366 0.68051215 0.87904844
0.13850976 0.66701504 0.56439906
0.42960171 0.79372026 0.66472496
0.57060391 0.68597661 0.48932207
position of ions in cartesian coordinates (Angst):
6.50775909 7.78889933 0.68360580
6.51099407 9.75674279 4.82140605
0.76100721 7.78528274 2.09313961
0.76352707 9.71495962 3.44988317
6.57405548 13.69571831 4.74818150
0.80076498 13.63035367 3.33211889
6.53008285 11.62476024 0.70260482
6.47834397 5.81638267 4.79282852
0.77084832 11.62337769 2.10574172
0.73023052 5.79772106 3.40265537
2.64500510 16.76058892 5.60375088
6.50942857 7.79809147 6.12162680
6.51733520 9.72845595 10.17525329
0.76382524 7.82729106 7.52254759
0.76798638 9.81668560 8.79526294
6.51665825 13.62333882 10.28324030
0.80121956 13.74123557 8.96625409
6.52131373 11.74847088 6.10104077
6.47866506 5.79709880 10.21588565
0.76687952 11.82291066 7.51715692
0.73315223 5.82676540 8.82994889
2.67464405 7.78598833 0.68218688
2.67652358 9.78715449 4.82438695
4.58926951 7.79356922 2.09408733
4.59410278 9.72488623 3.45189825
2.74204470 13.72241416 4.70020994
4.67153496 13.63497089 3.33028317
2.69530308 11.60235441 0.73779838
2.64603188 5.82158569 4.79101512
4.62545352 11.62721967 2.09690989
4.56218812 5.80378162 3.40278997
2.67385291 7.81371546 6.11177692
2.67815460 9.72616976 10.18219488
4.58846550 7.80676215 7.51597208
4.59439628 9.78168074 8.80403733
2.69390801 13.57999379 10.33260641
4.58381791 13.66777794 8.93441217
2.67691049 11.78049738 6.10274157
2.64761094 5.79591252 10.21741013
4.59623320 11.76393303 7.50152352
4.56201761 5.81401366 8.82835094
4.56768333 16.71451904 8.06962158
2.82132169 15.10277437 5.57371379
0.84808509 14.93861475 2.28468308
2.56400897 4.51916179 5.86110926
0.64594147 4.48747112 2.34193774
2.79787682 14.90802501 0.51791992
1.10026299 15.22080611 8.29038794
2.56200867 4.48931056 0.44452013
0.64795403 4.53958560 7.74163591
6.61449151 14.98845570 5.77962054
4.71353289 14.96095448 2.30275660
6.39368151 4.51419685 5.86308196
4.47945683 4.49486460 2.34021494
6.59443680 14.94286499 0.48365814
4.57476840 15.07577537 8.07728558
6.39445379 4.48968336 0.44256043
4.47968565 4.52344218 7.74451255
0.08331659 15.02071900 1.62787274
7.15316246 4.43469081 6.51669901
1.40348450 4.39953678 1.68845670
2.01959100 15.04596567 1.14503520
0.40817173 15.69793475 7.80586196
7.15247730 4.40198658 1.09544964
1.40952885 4.44872710 7.09169834
7.17596692 15.76850342 5.58795764
3.93494254 15.04641851 1.65840054
3.32388602 4.42850869 6.51242468
5.23736186 4.40748136 1.68691879
5.83040818 15.05355467 1.13843303
3.32022735 4.40356187 1.09748076
5.24011215 4.43863233 7.09217420
3.31037023 19.13051898 7.16074675
3.39621734 17.41131904 7.03449798
6.05955993 17.19350587 7.74683942
2.31400431 17.24210305 4.10214133
4.18001920 17.23478681 9.52647650
1.06141414 16.89295631 6.11653936
3.29208086 20.10191805 7.20379722
4.37259482 17.37318082 5.30291050
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2356
Maximum index for augmentation-charges 4211 (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) : 0.2100810E+04 (-0.1160215E+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 = 23567.57928865
-Hartree energ DENC = -37745.16550630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01632140
eigenvalues EBANDS = -531.69468960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.80997929 eV
energy without entropy = 2100.79365788 energy(sigma->0) = 2100.80453882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240488E+04 (-0.2151621E+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 = 23567.57928865
-Hartree energ DENC = -37745.16550630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02644657
eigenvalues EBANDS = -2772.14014794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.67824703 eV
energy without entropy = -139.65180046 energy(sigma->0) = -139.66943150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3253177E+03 (-0.3209279E+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 = 23567.57928865
-Hartree energ DENC = -37745.16550630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02640696
eigenvalues EBANDS = -3097.45788738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.99594686 eV
energy without entropy = -464.96953990 energy(sigma->0) = -464.98714454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1281415E+02 (-0.1276818E+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 = 23567.57928865
-Hartree energ DENC = -37745.16550630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02562683
eigenvalues EBANDS = -3110.27281984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.81009919 eV
energy without entropy = -477.78447236 energy(sigma->0) = -477.80155691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4596211E+00 (-0.4593785E+00)
number of electron 326.0000115 magnetization
augmentation part 12.2202784 magnetization
Broyden mixing:
rms(total) = 0.42793E+01 rms(broyden)= 0.42759E+01
rms(prec ) = 0.44738E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -37745.16550630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98721225
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02567752
eigenvalues EBANDS = -3110.73239024
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.26972028 eV
energy without entropy = -478.24404276 energy(sigma->0) = -478.26116110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2980303E+02 (-0.1471786E+02)
number of electron 326.0000118 magnetization
augmentation part 9.3780839 magnetization
Broyden mixing:
rms(total) = 0.27047E+01 rms(broyden)= 0.27025E+01
rms(prec ) = 0.27581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38154.09429634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42050841
PAW double counting = 19883.73021331 -19214.81471398
entropy T*S EENTRO = 0.04754794
eigenvalues EBANDS = -2692.21711009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.46668789 eV
energy without entropy = -448.51423583 energy(sigma->0) = -448.48253721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2448984E+01 (-0.2460963E+01)
number of electron 326.0000120 magnetization
augmentation part 8.9987207 magnetization
Broyden mixing:
rms(total) = 0.12419E+01 rms(broyden)= 0.12410E+01
rms(prec ) = 0.12787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
0.9501 1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38198.60230324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28864686
PAW double counting = 26803.40238596 -26134.38319040
entropy T*S EENTRO = -0.07231227
eigenvalues EBANDS = -2649.11209406
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01770430 eV
energy without entropy = -445.94539203 energy(sigma->0) = -445.99360021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.6273062E+00 (-0.1332374E+01)
number of electron 326.0000119 magnetization
augmentation part 9.0121373 magnetization
Broyden mixing:
rms(total) = 0.83172E+00 rms(broyden)= 0.83000E+00
rms(prec ) = 0.89100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
1.3709 1.2397 0.5946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38205.14208336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.62148688
PAW double counting = 30860.99829571 -30191.50782199
entropy T*S EENTRO = 0.00351256
eigenvalues EBANDS = -2646.07956320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64501055 eV
energy without entropy = -446.64852311 energy(sigma->0) = -446.64618140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1011461E+01 (-0.5587843E+00)
number of electron 326.0000119 magnetization
augmentation part 9.4356923 magnetization
Broyden mixing:
rms(total) = 0.62684E+00 rms(broyden)= 0.62236E+00
rms(prec ) = 0.71634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
2.2859 0.9509 0.9509 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38223.35159086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.08821648
PAW double counting = 32756.63782246 -32086.97251189
entropy T*S EENTRO = -0.04753495
eigenvalues EBANDS = -2628.44911362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63354951 eV
energy without entropy = -445.58601457 energy(sigma->0) = -445.61770453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.3948243E+00 (-0.6159155E+00)
number of electron 326.0000116 magnetization
augmentation part 9.0725615 magnetization
Broyden mixing:
rms(total) = 0.49429E+00 rms(broyden)= 0.48824E+00
rms(prec ) = 0.55423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.3500 1.0151 1.0151 0.7228 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38257.63234426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19344307
PAW double counting = 34919.18103682 -34249.78447977
entropy T*S EENTRO = 0.00378752
eigenvalues EBANDS = -2597.45098004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02837380 eV
energy without entropy = -446.03216132 energy(sigma->0) = -446.02963631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4395238E+00 (-0.3968870E-01)
number of electron 326.0000117 magnetization
augmentation part 9.0449481 magnetization
Broyden mixing:
rms(total) = 0.39298E+00 rms(broyden)= 0.39287E+00
rms(prec ) = 0.45141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.3684 1.1960 1.0461 0.7342 0.7342 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38262.92570132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52738813
PAW double counting = 35007.47068086 -34337.99803467
entropy T*S EENTRO = -0.00294719
eigenvalues EBANDS = -2592.12139862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58884996 eV
energy without entropy = -445.58590277 energy(sigma->0) = -445.58786757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1284416E+00 (-0.2095708E+00)
number of electron 326.0000119 magnetization
augmentation part 9.2583897 magnetization
Broyden mixing:
rms(total) = 0.27296E+00 rms(broyden)= 0.26822E+00
rms(prec ) = 0.30373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
2.3875 1.3748 0.9008 0.9008 0.5216 0.5216 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38263.83800951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48056281
PAW double counting = 34828.01237570 -34158.39692590
entropy T*S EENTRO = -0.06829632
eigenvalues EBANDS = -2591.11127797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46040836 eV
energy without entropy = -445.39211203 energy(sigma->0) = -445.43764292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1392125E-01 (-0.3158189E-01)
number of electron 326.0000118 magnetization
augmentation part 9.1757652 magnetization
Broyden mixing:
rms(total) = 0.78658E-01 rms(broyden)= 0.76774E-01
rms(prec ) = 0.82768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
2.3861 1.4491 0.8840 0.8840 0.4876 0.4876 0.4055 0.2137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38263.82923365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56039324
PAW double counting = 34831.37024150 -34161.77981898
entropy T*S EENTRO = -0.03805132
eigenvalues EBANDS = -2591.19118075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44648711 eV
energy without entropy = -445.40843578 energy(sigma->0) = -445.43380333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1013208E-01 (-0.1459366E-02)
number of electron 326.0000119 magnetization
augmentation part 9.2240991 magnetization
Broyden mixing:
rms(total) = 0.13706E+00 rms(broyden)= 0.13662E+00
rms(prec ) = 0.15240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.6512 2.6512 0.8436 0.8436 0.9405 0.9405 0.6686 0.3552 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38264.37489673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56599814
PAW double counting = 34795.41420911 -34125.80782759
entropy T*S EENTRO = -0.06229236
eigenvalues EBANDS = -2590.65297260
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45661919 eV
energy without entropy = -445.39432683 energy(sigma->0) = -445.43585507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6459606E-01 (-0.2151178E-01)
number of electron 326.0000120 magnetization
augmentation part 9.3093529 magnetization
Broyden mixing:
rms(total) = 0.37558E+00 rms(broyden)= 0.37464E+00
rms(prec ) = 0.42893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
2.4595 2.4595 1.0207 1.0207 0.9433 0.9433 0.6185 0.6185 0.3718 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.48031646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66029886
PAW double counting = 34609.02401616 -33939.38396160
entropy T*S EENTRO = -0.06414325
eigenvalues EBANDS = -2588.73827180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52121524 eV
energy without entropy = -445.45707199 energy(sigma->0) = -445.49983416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) : 0.7935767E-01 (-0.8250400E-01)
number of electron 326.0000118 magnetization
augmentation part 9.1554992 magnetization
Broyden mixing:
rms(total) = 0.10201E+00 rms(broyden)= 0.95056E-01
rms(prec ) = 0.10789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0569
2.8338 2.4787 0.7371 0.7371 0.9592 0.9592 0.9309 0.7757 0.4601 0.3771
0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.94227349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80407186
PAW double counting = 34688.07686030 -34018.48409133
entropy T*S EENTRO = -0.02844075
eigenvalues EBANDS = -2588.32914702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44185758 eV
energy without entropy = -445.41341682 energy(sigma->0) = -445.43237732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1760738E-01 (-0.1556928E-02)
number of electron 326.0000117 magnetization
augmentation part 9.1587424 magnetization
Broyden mixing:
rms(total) = 0.91144E-01 rms(broyden)= 0.90922E-01
rms(prec ) = 0.10201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
2.8167 2.5002 0.7372 0.7372 0.9634 0.9634 0.9061 0.7720 0.4248 0.3749
0.3749 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.91269195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80063549
PAW double counting = 34664.97227548 -33995.37034720
entropy T*S EENTRO = -0.03068371
eigenvalues EBANDS = -2588.37981591
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45946495 eV
energy without entropy = -445.42878125 energy(sigma->0) = -445.44923705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2627005E-02 (-0.1777511E-03)
number of electron 326.0000118 magnetization
augmentation part 9.1654725 magnetization
Broyden mixing:
rms(total) = 0.75160E-01 rms(broyden)= 0.75160E-01
rms(prec ) = 0.84268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
2.7265 2.5081 0.9723 0.9433 0.9433 0.7299 0.7299 0.7815 0.4286 0.3705
0.3705 0.3865 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.76555231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78902165
PAW double counting = 34654.74649197 -33985.13854187
entropy T*S EENTRO = -0.03344364
eigenvalues EBANDS = -2588.51597661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45683795 eV
energy without entropy = -445.42339431 energy(sigma->0) = -445.44569007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5181641E-03 (-0.3332607E-04)
number of electron 326.0000118 magnetization
augmentation part 9.1676178 magnetization
Broyden mixing:
rms(total) = 0.68458E-01 rms(broyden)= 0.68457E-01
rms(prec ) = 0.77072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
2.7710 2.3787 1.1767 1.1767 0.9496 0.9496 0.9501 0.9501 0.7078 0.7078
0.5720 0.5170 0.3783 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.73243343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78620973
PAW double counting = 34652.63270252 -33983.02407603
entropy T*S EENTRO = -0.03427638
eigenvalues EBANDS = -2588.54560904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45631978 eV
energy without entropy = -445.42204340 energy(sigma->0) = -445.44489432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.8023790E-03 (-0.6631429E-03)
number of electron 326.0000118 magnetization
augmentation part 9.1939289 magnetization
Broyden mixing:
rms(total) = 0.14512E-01 rms(broyden)= 0.12977E-01
rms(prec ) = 0.15504E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
2.7873 2.4260 1.3594 1.0888 1.0888 0.9423 0.9423 0.8071 0.8071 0.6685
0.6685 0.6388 0.4855 0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.76541728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77346026
PAW double counting = 34618.74707061 -33949.12704711
entropy T*S EENTRO = -0.04813071
eigenvalues EBANDS = -2588.49661602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45551740 eV
energy without entropy = -445.40738669 energy(sigma->0) = -445.43947383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1569095E-02 (-0.1103651E-03)
number of electron 326.0000118 magnetization
augmentation part 9.1914065 magnetization
Broyden mixing:
rms(total) = 0.58439E-02 rms(broyden)= 0.58290E-02
rms(prec ) = 0.72158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
2.8423 2.4578 1.4811 1.1304 1.1304 0.8233 0.8233 0.9681 0.9681 0.9691
0.6990 0.6990 0.5996 0.4971 0.3781 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.75676516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77446750
PAW double counting = 34617.67823266 -33948.05922558
entropy T*S EENTRO = -0.04650217
eigenvalues EBANDS = -2588.50845659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45708650 eV
energy without entropy = -445.41058433 energy(sigma->0) = -445.44158577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.2474128E-02 (-0.6769748E-04)
number of electron 326.0000118 magnetization
augmentation part 9.2039045 magnetization
Broyden mixing:
rms(total) = 0.38371E-01 rms(broyden)= 0.38239E-01
rms(prec ) = 0.43795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.6709 2.4331 2.4331 1.1948 1.1948 1.0442 1.0442 0.8329 0.8329 0.6795
0.6795 0.8460 0.3781 0.3781 0.6465 0.6465 0.4958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.62552511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76402578
PAW double counting = 34610.48292047 -33940.85775379
entropy T*S EENTRO = -0.05224514
eigenvalues EBANDS = -2588.63214568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45956063 eV
energy without entropy = -445.40731548 energy(sigma->0) = -445.44214558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3322729E-03 (-0.3253779E-04)
number of electron 326.0000118 magnetization
augmentation part 9.2001210 magnetization
Broyden mixing:
rms(total) = 0.25024E-01 rms(broyden)= 0.25015E-01
rms(prec ) = 0.28479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
2.7930 2.7930 1.9670 1.7271 1.2364 1.2364 1.0281 1.0281 0.8314 0.8314
0.8228 0.8228 0.6948 0.6948 0.6118 0.4969 0.3781 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.60229353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76964324
PAW double counting = 34618.61282084 -33948.98921405
entropy T*S EENTRO = -0.05000131
eigenvalues EBANDS = -2588.66201094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.45989290 eV
energy without entropy = -445.40989159 energy(sigma->0) = -445.44322580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.9617968E-03 (-0.2391890E-04)
number of electron 326.0000118 magnetization
augmentation part 9.1992460 magnetization
Broyden mixing:
rms(total) = 0.23738E-01 rms(broyden)= 0.23738E-01
rms(prec ) = 0.27266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
3.7054 2.8718 2.6546 1.3590 1.3590 1.3453 0.8717 0.8717 0.9722 0.9722
0.6904 0.6904 0.8370 0.8370 0.7684 0.3781 0.3781 0.4971 0.6007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.56465223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77386507
PAW double counting = 34624.55739667 -33954.93604003
entropy T*S EENTRO = -0.04990316
eigenvalues EBANDS = -2588.70268386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46085470 eV
energy without entropy = -445.41095154 energy(sigma->0) = -445.44422031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1796242E-03 (-0.2610685E-04)
number of electron 326.0000118 magnetization
augmentation part 9.1922065 magnetization
Broyden mixing:
rms(total) = 0.41826E-02 rms(broyden)= 0.37424E-02
rms(prec ) = 0.42217E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
5.0057 2.4804 2.4804 1.4581 1.4581 0.9733 0.9733 1.0796 1.0796 1.0833
0.8523 0.8523 0.6957 0.6957 0.8584 0.3781 0.3781 0.4969 0.6511 0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.55941763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78364080
PAW double counting = 34634.50642263 -33964.88845074
entropy T*S EENTRO = -0.04639537
eigenvalues EBANDS = -2588.71799686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46103432 eV
energy without entropy = -445.41463895 energy(sigma->0) = -445.44556920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2244614E-03 (-0.9884176E-05)
number of electron 326.0000118 magnetization
augmentation part 9.1917333 magnetization
Broyden mixing:
rms(total) = 0.28048E-02 rms(broyden)= 0.27777E-02
rms(prec ) = 0.32277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
5.1254 2.4967 2.4967 1.6877 1.6877 1.0660 1.0660 1.1732 1.1732 0.8544
0.8544 0.6928 0.6928 0.3781 0.3781 0.8674 0.8340 0.7172 0.7172 0.6075
0.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.54087971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78520291
PAW double counting = 34630.90306841 -33961.28522400
entropy T*S EENTRO = -0.04633722
eigenvalues EBANDS = -2588.73825203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46125878 eV
energy without entropy = -445.41492156 energy(sigma->0) = -445.44581304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.7846661E-04 (-0.1493043E-05)
number of electron 326.0000118 magnetization
augmentation part 9.1907026 magnetization
Broyden mixing:
rms(total) = 0.72650E-03 rms(broyden)= 0.63869E-03
rms(prec ) = 0.73207E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
6.0758 2.7033 2.4964 1.8026 1.8026 1.1268 1.1268 1.0493 1.0493 0.8585
0.8585 1.0505 1.0505 0.6915 0.6915 0.8299 0.8299 0.3781 0.3781 0.4973
0.6066 0.6405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.47500525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78506475
PAW double counting = 34629.38659034 -33959.76856709
entropy T*S EENTRO = -0.04578964
eigenvalues EBANDS = -2588.80479322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46133725 eV
energy without entropy = -445.41554761 energy(sigma->0) = -445.44607404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.9614034E-04 (-0.9260596E-06)
number of electron 326.0000118 magnetization
augmentation part 9.1903322 magnetization
Broyden mixing:
rms(total) = 0.11902E-02 rms(broyden)= 0.11803E-02
rms(prec ) = 0.13517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
6.7481 2.8310 2.1622 2.1622 1.4989 1.4989 1.2704 1.2704 1.0832 1.0832
0.8598 0.8598 0.6916 0.6916 0.8446 0.8446 0.9044 0.9044 0.3781 0.3781
0.4972 0.6616 0.6115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.37335998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78327897
PAW double counting = 34629.35209830 -33959.73382529
entropy T*S EENTRO = -0.04561465
eigenvalues EBANDS = -2588.90517358
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46143339 eV
energy without entropy = -445.41581874 energy(sigma->0) = -445.44622850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4312061E-04 (-0.5896720E-06)
number of electron 326.0000118 magnetization
augmentation part 9.1905372 magnetization
Broyden mixing:
rms(total) = 0.41027E-03 rms(broyden)= 0.40798E-03
rms(prec ) = 0.46126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
7.1171 2.7893 2.4190 2.4190 1.7186 1.7186 1.1010 1.1010 1.0635 1.0635
0.8600 0.8600 1.0583 1.0583 0.6919 0.6919 0.8339 0.8339 0.8347 0.3781
0.3781 0.4972 0.6548 0.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.29126815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78138920
PAW double counting = 34628.98653930 -33959.36787456
entropy T*S EENTRO = -0.04575869
eigenvalues EBANDS = -2588.98566645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46147651 eV
energy without entropy = -445.41571782 energy(sigma->0) = -445.44622361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1864702E-04 (-0.1635051E-06)
number of electron 326.0000118 magnetization
augmentation part 9.1907261 magnetization
Broyden mixing:
rms(total) = 0.24639E-03 rms(broyden)= 0.24235E-03
rms(prec ) = 0.27711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
7.4611 3.0387 2.3304 2.3304 1.8759 1.8759 1.1857 1.1857 1.0756 1.0756
1.1693 1.1693 0.8597 0.8597 0.6918 0.6918 0.3781 0.3781 0.8465 0.8465
0.8272 0.8272 0.4972 0.6103 0.6660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.24867776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78064557
PAW double counting = 34628.67167173 -33959.05263530
entropy T*S EENTRO = -0.04583403
eigenvalues EBANDS = -2589.02782822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46149516 eV
energy without entropy = -445.41566113 energy(sigma->0) = -445.44621715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1506834E-04 (-0.2018224E-06)
number of electron 326.0000118 magnetization
augmentation part 9.1908199 magnetization
Broyden mixing:
rms(total) = 0.40077E-03 rms(broyden)= 0.40007E-03
rms(prec ) = 0.44247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
7.6347 2.8911 2.7238 2.4835 1.7921 1.7921 1.1664 1.1664 1.2093 1.2093
1.0710 1.0710 0.8605 0.8605 0.6919 0.6919 0.9763 0.9763 0.3781 0.3781
0.8837 0.8287 0.8287 0.4972 0.6109 0.6565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.21481145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78027488
PAW double counting = 34628.76799143 -33959.14891224
entropy T*S EENTRO = -0.04586578
eigenvalues EBANDS = -2589.06134992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46151023 eV
energy without entropy = -445.41564445 energy(sigma->0) = -445.44622163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8302457E-05 (-0.8640714E-07)
number of electron 326.0000118 magnetization
augmentation part 9.1908199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23567.57928865
-Hartree energ DENC = -38266.19485765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78056719
PAW double counting = 34628.74322305 -33959.12437144
entropy T*S EENTRO = -0.04576477
eigenvalues EBANDS = -2589.08147777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46151853 eV
energy without entropy = -445.41575376 energy(sigma->0) = -445.44626360
--------------------------------------------------------------------------------------------------------
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 -89.7757 2 -89.7962 3 -89.7721 4 -89.7692 5 -89.9427
6 -89.9378 7 -89.6311 8 -90.1157 9 -89.6318 10 -90.1067
11 -90.3284 12 -89.7382 13 -89.7701 14 -89.7526 15 -89.8226
16 -89.8629 17 -89.8247 18 -89.7578 19 -90.1092 20 -89.7639
21 -90.1190 22 -89.7672 23 -89.8214 24 -89.7776 25 -89.7733
26 -89.9728 27 -89.9245 28 -89.6016 29 -90.1208 30 -89.6226
31 -90.1087 32 -89.7531 33 -89.7746 34 -89.7481 35 -89.8209
36 -89.8051 37 -89.9905 38 -89.7687 39 -90.1022 40 -89.7864
41 -90.1165 42 -90.5118 43 -76.2732 44 -76.6784 45 -76.9018
46 -76.8995 47 -76.6404 48 -76.3686 49 -76.8980 50 -76.9023
51 -76.4566 52 -76.6687 53 -76.8919 54 -76.8997 55 -76.6760
56 -76.5770 57 -76.9040 58 -76.8941 59 -39.8610 60 -40.2061
61 -40.2328 62 -39.8547 63 -40.2441 64 -40.2372 65 -40.2080
66 -40.2122 67 -39.7953 68 -40.2153 69 -40.2323 70 -39.8326
71 -40.2328 72 -40.2010 73 -38.0886 74 -69.0043 75 -80.7799
76 -79.8752 77 -80.6024 78 -80.0523 79 -78.1531 80 -79.9669
E-fermi : -0.8025 XC(G=0): -5.5328 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1175 2.00000
2 -24.6140 2.00000
3 -24.4920 2.00000
4 -23.8230 2.00000
5 -23.3706 2.00000
6 -22.4376 2.00000
7 -21.6362 2.00000
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17 -20.6679 2.00000
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19 -20.6074 2.00000
20 -20.6009 2.00000
21 -20.3404 2.00000
22 -20.2610 2.00000
23 -15.4838 2.00000
24 -12.2783 2.00000
25 -11.5950 2.00000
26 -11.2776 2.00000
27 -11.2054 2.00000
28 -10.8593 2.00000
29 -10.8197 2.00000
30 -10.6511 2.00000
31 -10.5201 2.00000
32 -10.3336 2.00000
33 -10.3156 2.00000
34 -10.2101 2.00000
35 -10.2077 2.00000
36 -10.0922 2.00000
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50 -8.7632 2.00000
51 -8.7451 2.00000
52 -8.6220 2.00000
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55 -8.2671 2.00000
56 -8.0318 2.00000
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74 -6.6282 2.00000
75 -6.5007 2.00000
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78 -6.2400 2.00000
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80 -6.1436 2.00000
81 -5.8656 2.00000
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84 -5.6680 2.00000
85 -5.6511 2.00000
86 -5.6293 2.00000
87 -5.6199 2.00000
88 -5.5142 2.00000
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91 -5.3722 2.00000
92 -5.2182 2.00000
93 -5.0825 2.00000
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95 -4.9735 2.00000
96 -4.9324 2.00000
97 -4.9243 2.00000
98 -4.9161 2.00000
99 -4.9078 2.00000
100 -4.8331 2.00000
101 -4.7264 2.00000
102 -4.6779 2.00000
103 -4.6444 2.00000
104 -4.6279 2.00000
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106 -4.5533 2.00000
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116 -4.1275 2.00000
117 -4.0866 2.00000
118 -4.0409 2.00000
119 -4.0327 2.00000
120 -4.0108 2.00000
121 -4.0001 2.00000
122 -3.9674 2.00000
123 -3.9296 2.00000
124 -3.7896 2.00000
125 -3.6796 2.00000
126 -3.6354 2.00000
127 -3.6226 2.00000
128 -3.6087 2.00000
129 -3.5172 2.00000
130 -3.4687 2.00000
131 -3.4461 2.00000
132 -3.4048 2.00000
133 -3.3888 2.00000
134 -3.3500 2.00000
135 -3.2970 2.00000
136 -3.1074 2.00000
137 -3.0728 2.00000
138 -2.5707 2.00000
139 -2.5447 2.00000
140 -2.5043 2.00000
141 -2.3808 2.00000
142 -2.3251 2.00000
143 -2.3169 2.00000
144 -2.2776 2.00000
145 -2.2567 2.00000
146 -2.2462 2.00000
147 -2.2408 2.00000
148 -2.2097 2.00000
149 -2.1635 2.00000
150 -2.1597 2.00000
151 -2.1386 2.00000
152 -2.0865 2.00000
153 -1.9894 2.00000
154 -1.9615 2.00000
155 -1.8853 2.00000
156 -1.8699 2.00000
157 -1.7155 2.00000
158 -1.6683 2.00000
159 -1.5560 2.00000
160 -1.3668 2.00049
161 -1.0919 2.05987
162 -0.8792 1.59948
163 -0.7623 0.66771
164 -0.5630 -0.07067
165 0.3910 -0.00000
166 0.7109 -0.00000
167 0.7147 -0.00000
168 0.7797 -0.00000
169 0.7867 -0.00000
170 0.7941 -0.00000
171 0.9706 -0.00000
172 0.9929 -0.00000
173 1.0329 -0.00000
174 1.0702 -0.00000
175 1.1235 -0.00000
176 1.2801 -0.00000
177 1.2990 -0.00000
178 1.4469 -0.00000
179 1.6510 -0.00000
180 1.6693 -0.00000
181 1.7801 -0.00000
182 1.7891 -0.00000
183 2.1481 -0.00000
184 2.1592 -0.00000
185 2.2217 -0.00000
186 2.2975 -0.00000
187 2.3344 -0.00000
188 2.3667 -0.00000
189 2.4785 -0.00000
190 2.5209 -0.00000
191 2.5453 -0.00000
192 2.5719 -0.00000
193 2.5931 -0.00000
194 2.6430 -0.00000
195 2.6553 -0.00000
196 2.8877 -0.00000
197 2.8966 -0.00000
198 2.9473 -0.00000
199 3.0572 -0.00000
200 3.1976 -0.00000
201 3.2410 -0.00000
202 3.2640 -0.00000
203 3.2708 -0.00000
204 3.2978 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1164 2.00000
2 -24.6132 2.00000
3 -24.4925 2.00000
4 -23.8220 2.00000
5 -23.3700 2.00000
6 -22.4366 2.00000
7 -21.4793 2.00000
8 -21.4777 2.00000
9 -21.4460 2.00000
10 -21.4445 2.00000
11 -21.3228 2.00000
12 -21.3050 2.00000
13 -20.7878 2.00000
14 -20.7865 2.00000
15 -20.7492 2.00000
16 -20.7485 2.00000
17 -20.7460 2.00000
18 -20.6625 2.00000
19 -20.5999 2.00000
20 -20.5002 2.00000
21 -20.4828 2.00000
22 -20.2670 2.00000
23 -15.4829 2.00000
24 -11.7506 2.00000
25 -11.7433 2.00000
26 -11.1211 2.00000
27 -11.1018 2.00000
28 -10.8850 2.00000
29 -10.8555 2.00000
30 -10.7472 2.00000
31 -10.7327 2.00000
32 -10.6350 2.00000
33 -10.5352 2.00000
34 -10.4401 2.00000
35 -10.4160 2.00000
36 -10.2522 2.00000
37 -10.2155 2.00000
38 -10.1986 2.00000
39 -10.1480 2.00000
40 -9.6426 2.00000
41 -9.6118 2.00000
42 -9.5780 2.00000
43 -9.4877 2.00000
44 -9.4678 2.00000
45 -9.3254 2.00000
46 -9.3163 2.00000
47 -9.3105 2.00000
48 -9.2218 2.00000
49 -9.1329 2.00000
50 -8.6138 2.00000
51 -8.5781 2.00000
52 -8.5428 2.00000
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55 -8.2838 2.00000
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62 -7.3798 2.00000
63 -7.3436 2.00000
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72 -6.4788 2.00000
73 -6.4122 2.00000
74 -6.2716 2.00000
75 -6.2363 2.00000
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80 -5.7826 2.00000
81 -5.7747 2.00000
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84 -5.6023 2.00000
85 -5.5822 2.00000
86 -5.5205 2.00000
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88 -5.3821 2.00000
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90 -5.2990 2.00000
91 -5.2850 2.00000
92 -5.2644 2.00000
93 -5.2193 2.00000
94 -5.1171 2.00000
95 -5.1058 2.00000
96 -5.0726 2.00000
97 -4.9975 2.00000
98 -4.9170 2.00000
99 -4.9062 2.00000
100 -4.8732 2.00000
101 -4.8484 2.00000
102 -4.8239 2.00000
103 -4.8064 2.00000
104 -4.7771 2.00000
105 -4.6782 2.00000
106 -4.6137 2.00000
107 -4.5924 2.00000
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110 -4.4390 2.00000
111 -4.4200 2.00000
112 -4.4123 2.00000
113 -4.3116 2.00000
114 -4.2797 2.00000
115 -4.2651 2.00000
116 -4.2116 2.00000
117 -4.1799 2.00000
118 -4.1214 2.00000
119 -4.1030 2.00000
120 -4.0651 2.00000
121 -3.9836 2.00000
122 -3.9566 2.00000
123 -3.9208 2.00000
124 -3.8759 2.00000
125 -3.8258 2.00000
126 -3.7890 2.00000
127 -3.7468 2.00000
128 -3.7285 2.00000
129 -3.7119 2.00000
130 -3.5796 2.00000
131 -3.5505 2.00000
132 -3.4152 2.00000
133 -3.3217 2.00000
134 -3.3039 2.00000
135 -3.2792 2.00000
136 -3.2480 2.00000
137 -3.1706 2.00000
138 -3.1546 2.00000
139 -3.0204 2.00000
140 -2.9984 2.00000
141 -2.9743 2.00000
142 -2.9345 2.00000
143 -2.8162 2.00000
144 -2.7976 2.00000
145 -2.5819 2.00000
146 -2.5329 2.00000
147 -2.3267 2.00000
148 -2.3157 2.00000
149 -2.2989 2.00000
150 -2.2530 2.00000
151 -2.2444 2.00000
152 -2.1418 2.00000
153 -2.1293 2.00000
154 -2.0718 2.00000
155 -2.0427 2.00000
156 -1.9582 2.00000
157 -1.9502 2.00000
158 -1.8405 2.00000
159 -1.8264 2.00000
160 -1.7712 2.00000
161 -1.7320 2.00000
162 -1.6139 2.00000
163 -1.6080 2.00000
164 -0.7661 0.69726
165 0.4522 -0.00000
166 0.4701 -0.00000
167 0.9288 -0.00000
168 0.9315 -0.00000
169 1.5954 -0.00000
170 1.6383 -0.00000
171 1.6985 -0.00000
172 1.7053 -0.00000
173 1.7202 -0.00000
174 1.7381 -0.00000
175 1.8600 -0.00000
176 1.8826 -0.00000
177 2.0665 -0.00000
178 2.0861 -0.00000
179 2.2641 -0.00000
180 2.2795 -0.00000
181 2.3273 -0.00000
182 2.3449 -0.00000
183 2.4431 -0.00000
184 2.4529 -0.00000
185 2.4585 -0.00000
186 2.4732 -0.00000
187 2.4930 -0.00000
188 2.5115 -0.00000
189 2.6796 -0.00000
190 2.6910 -0.00000
191 2.7220 -0.00000
192 2.7300 -0.00000
193 2.8924 -0.00000
194 2.9279 -0.00000
195 3.4004 -0.00000
196 3.4152 -0.00000
197 3.4877 -0.00000
198 3.5086 -0.00000
199 3.5654 -0.00000
200 3.5872 -0.00000
201 3.6009 -0.00000
202 3.6137 -0.00000
203 3.7004 -0.00000
204 3.7563 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1171 2.00000
2 -24.6136 2.00000
3 -24.4916 2.00000
4 -23.8225 2.00000
5 -23.3701 2.00000
6 -22.4371 2.00000
7 -21.6196 2.00000
8 -21.6102 2.00000
9 -21.4881 2.00000
10 -21.1068 2.00000
11 -21.1052 2.00000
12 -21.1037 2.00000
13 -21.0996 2.00000
14 -20.9040 2.00000
15 -20.8905 2.00000
16 -20.7567 2.00000
17 -20.6505 2.00000
18 -20.6453 2.00000
19 -20.6282 2.00000
20 -20.6007 2.00000
21 -20.3356 2.00000
22 -20.2651 2.00000
23 -15.4838 2.00000
24 -12.0312 2.00000
25 -11.9961 2.00000
26 -11.3876 2.00000
27 -11.3381 2.00000
28 -10.7439 2.00000
29 -10.6679 2.00000
30 -10.3223 2.00000
31 -10.2691 2.00000
32 -10.2548 2.00000
33 -10.2449 2.00000
34 -10.1803 2.00000
35 -10.0788 2.00000
36 -10.0762 2.00000
37 -10.0531 2.00000
38 -10.0315 2.00000
39 -9.9952 2.00000
40 -9.9743 2.00000
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44 -9.5604 2.00000
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50 -8.7269 2.00000
51 -8.7026 2.00000
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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 29722.88657-35414.99847 29259.62538 92.37913 38.77098 82.00288
Hartree 34107.79343-29055.52453 33213.88931 35.66163 47.51997 64.76110
E(xc) -1327.93001 -1329.64567 -1327.47624 0.25451 -0.06252 -0.02745
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augment -23.39696 -20.38831 -23.99644 -0.16185 0.18624 1.04852
Kinetic 4560.79802 4546.76847 4507.79756 0.47260 5.01370 1.49117
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -5.5872731 -19.9193306 -17.1250866 -2.0634862 -0.7850164 -0.3990768
in kB -4.2561455 -15.1736934 -13.0451579 -1.5718754 -0.5979919 -0.3039996
external PRESSURE = -10.8249989 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.625E+03 0.499E+02 -.496E+02 -.646E+03 -.563E+02 0.237E+02 0.209E+02 0.640E+01 -.352E-04 -.636E-03 -.193E-03
0.262E+02 0.628E+03 -.500E+02 -.500E+02 -.649E+03 0.566E+02 0.238E+02 0.210E+02 -.658E+01 -.676E-04 -.148E-02 -.328E-03
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0.263E+02 0.628E+03 0.506E+02 -.501E+02 -.649E+03 -.571E+02 0.238E+02 0.210E+02 0.647E+01 -.630E-04 -.143E-02 0.464E-03
0.258E+02 0.622E+03 -.503E+02 -.496E+02 -.642E+03 0.562E+02 0.237E+02 0.205E+02 -.596E+01 -.443E-04 -.553E-03 0.385E-04
0.191E+02 -.285E+03 0.226E+02 -.407E+02 0.281E+03 0.524E+01 0.216E+02 0.384E+01 -.278E+02 -.551E-03 0.402E-02 0.902E-03
-.501E+02 -.444E+03 -.133E+02 0.716E+02 0.466E+03 0.196E+02 -.215E+02 -.224E+02 -.636E+01 -.427E-03 0.280E-02 0.385E-03
0.258E+02 0.627E+03 0.502E+02 -.494E+02 -.648E+03 -.567E+02 0.236E+02 0.212E+02 0.641E+01 -.726E-04 -.614E-03 -.205E-03
0.261E+02 0.627E+03 -.499E+02 -.498E+02 -.648E+03 0.565E+02 0.238E+02 0.210E+02 -.653E+01 -.762E-04 -.150E-02 -.327E-03
-.437E+02 -.453E+03 0.122E+02 0.658E+02 0.475E+03 -.186E+02 -.222E+02 -.210E+02 0.645E+01 -.196E-03 0.235E-02 -.352E-03
-.173E+02 -.203E+03 -.254E+02 0.169E+02 0.198E+03 0.823E+01 0.442E+00 0.496E+01 0.173E+02 -.135E-02 0.573E-02 -.187E-02
0.260E+02 0.628E+03 0.507E+02 -.499E+02 -.649E+03 -.572E+02 0.238E+02 0.210E+02 0.650E+01 -.867E-04 -.143E-02 0.466E-03
0.261E+02 0.624E+03 -.505E+02 -.497E+02 -.645E+03 0.566E+02 0.236E+02 0.208E+02 -.605E+01 -.601E-04 -.566E-03 0.438E-04
0.400E+02 -.834E+02 0.321E+02 -.450E+02 0.843E+02 -.366E+02 0.506E+01 -.800E+00 0.447E+01 -.176E-03 0.363E-03 -.176E-03
-.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.527E+01 0.788E+00 -.468E+01 -.617E-04 -.489E-04 -.703E-04
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.529E+01 0.853E+00 0.471E+01 -.436E-04 -.202E-03 0.250E-04
0.433E+02 -.866E+02 -.275E+02 -.485E+02 0.878E+02 0.318E+02 0.524E+01 -.120E+01 -.435E+01 0.175E-03 0.393E-03 -.143E-03
0.547E+02 -.104E+03 0.137E+02 -.607E+02 0.108E+03 -.182E+02 0.582E+01 -.437E+01 0.425E+01 0.321E-03 0.500E-03 -.931E-04
-.416E+02 0.110E+03 -.311E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.851E+00 -.471E+01 -.702E-04 -.197E-03 -.175E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.865E+00 0.465E+01 -.270E-04 -.511E-04 0.135E-04
-.295E+02 -.127E+03 0.332E+02 0.341E+02 0.133E+03 -.346E+02 -.455E+01 -.658E+01 0.135E+01 0.433E-04 0.736E-03 0.163E-03
0.369E+02 -.814E+02 0.299E+02 -.420E+02 0.822E+02 -.342E+02 0.508E+01 -.822E+00 0.432E+01 -.197E-03 0.440E-03 -.140E-03
-.413E+02 0.110E+03 -.309E+02 0.466E+02 -.111E+03 0.355E+02 -.528E+01 0.869E+00 -.467E+01 -.311E-04 -.555E-04 -.457E-04
-.416E+02 0.110E+03 0.312E+02 0.468E+02 -.111E+03 -.359E+02 -.529E+01 0.849E+00 0.471E+01 -.393E-04 -.203E-03 0.176E-04
0.344E+02 -.855E+02 -.318E+02 -.394E+02 0.865E+02 0.362E+02 0.503E+01 -.990E+00 -.443E+01 0.133E-03 0.358E-03 -.199E-03
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.837E+00 -.471E+01 -.456E-04 -.201E-03 0.105E-05
-.411E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.526E+01 0.824E+00 0.466E+01 -.312E-04 -.504E-04 0.103E-04
0.520E+01 -.493E+02 -.598E+01 -.509E+01 0.423E+02 0.569E+01 -.124E+00 0.731E+01 0.315E+00 0.134E-03 -.130E-02 -.201E-03
0.638E+02 -.567E+03 -.103E+03 -.712E+02 0.581E+03 0.106E+03 0.719E+01 -.135E+02 -.267E+01 0.132E-02 0.486E-03 -.834E-03
-.224E+03 -.796E+03 -.718E+02 0.267E+03 0.812E+03 0.617E+02 -.432E+02 -.163E+02 0.102E+02 -.426E-02 0.139E-02 -.256E-02
0.869E+02 -.815E+03 0.360E+03 -.960E+02 0.830E+03 -.402E+03 0.898E+01 -.148E+02 0.424E+02 0.277E-02 0.157E-02 0.445E-02
0.418E+02 -.800E+03 -.330E+03 -.542E+02 0.817E+03 0.374E+03 0.125E+02 -.171E+02 -.432E+02 -.187E-02 0.130E-02 -.582E-02
0.213E+03 -.743E+03 -.997E+01 -.246E+03 0.750E+03 0.219E+02 0.337E+02 -.732E+01 -.120E+02 0.416E-02 0.246E-02 0.198E-02
0.218E+02 -.809E+03 -.384E+02 -.228E+02 0.858E+03 0.405E+02 0.896E+00 -.486E+02 -.210E+01 0.345E-03 -.570E-02 -.722E-03
-.236E+03 -.790E+03 0.246E+03 0.260E+03 0.800E+03 -.255E+03 -.241E+02 -.108E+02 0.843E+01 -.376E-02 0.154E-02 0.827E-02
-----------------------------------------------------------------------------------------------
-.626E+02 0.583E+02 0.288E+02 -.568E-13 0.171E-11 -.284E-13 0.626E+02 -.584E+02 -.288E+02 -.153E-02 0.501E-01 0.310E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50776 7.78890 0.68361 -0.002846 0.023291 0.014049
6.51099 9.75674 4.82141 0.004791 0.001059 -0.004274
0.76101 7.78528 2.09314 -0.004386 0.014626 0.001900
0.76353 9.71496 3.44988 -0.016653 -0.000430 0.012181
6.57406 13.69572 4.74818 -0.008343 0.040811 0.022575
0.80076 13.63035 3.33212 0.115860 0.004984 0.039055
6.53008 11.62476 0.70260 0.004813 -0.005104 -0.031771
6.47834 5.81638 4.79283 -0.000063 -0.008292 -0.011245
0.77085 11.62338 2.10574 0.008241 -0.041500 -0.040865
0.73023 5.79772 3.40266 0.000676 0.005215 0.004652
2.64501 16.76059 5.60375 0.250668 0.064491 -0.066268
6.50943 7.79809 6.12163 0.003060 0.003875 0.015140
6.51734 9.72846 10.17525 -0.004591 -0.006988 -0.025700
0.76383 7.82729 7.52255 -0.001202 -0.012753 -0.028501
0.76799 9.81669 8.79526 -0.006499 -0.049750 0.048646
6.51666 13.62334 10.28324 0.046266 0.001228 -0.019908
0.80122 13.74124 8.96625 0.051489 -0.019087 -0.109118
6.52131 11.74847 6.10104 -0.008213 -0.017928 0.024220
6.47867 5.79710 10.21589 0.000825 0.009340 -0.001437
0.76688 11.82291 7.51716 -0.009719 -0.025358 0.036793
0.73315 5.82677 8.82995 -0.000716 -0.004662 0.011054
2.67464 7.78599 0.68219 0.004353 0.006367 0.018924
2.67652 9.78715 4.82439 0.007936 -0.036243 -0.044225
4.58927 7.79357 2.09409 0.009039 0.010053 -0.001934
4.59410 9.72489 3.45190 0.029309 -0.018136 0.002481
2.74204 13.72241 4.70021 0.018254 0.062773 0.066410
4.67153 13.63497 3.33028 -0.087997 0.054387 0.076748
2.69530 11.60235 0.73780 0.020776 -0.034375 0.009861
2.64603 5.82159 4.79102 0.001428 -0.007880 -0.013520
4.62545 11.62722 2.09691 0.019106 -0.001730 0.019799
4.56219 5.80378 3.40279 0.002698 0.010691 0.002283
2.67385 7.81372 6.11178 0.004727 -0.025104 0.034489
2.67815 9.72617 10.18219 0.013125 0.002743 -0.026006
4.58847 7.80676 7.51597 0.006737 0.004455 -0.012340
4.59440 9.78168 8.80404 0.019090 -0.015411 0.043665
2.69391 13.57999 10.33261 0.045397 0.030116 -0.015007
4.58382 13.66778 8.93441 0.049299 0.072051 -0.031030
2.67691 11.78050 6.10274 0.016573 0.116580 -0.027353
2.64761 5.79591 10.21741 0.003034 -0.011833 -0.008195
4.59623 11.76393 7.50152 0.010949 0.021334 0.020481
4.56202 5.81401 8.82835 0.002243 -0.005282 0.008851
4.56768 16.71452 8.06962 -0.163514 -0.008516 0.019772
2.82132 15.10277 5.57371 0.035218 0.038006 -0.127100
0.84809 14.93861 2.28468 -0.049343 -0.015600 -0.042324
2.56401 4.51916 5.86111 -0.003032 0.019961 0.014816
0.64594 4.48747 2.34194 0.004148 0.012797 -0.001758
2.79788 14.90803 0.51792 0.002033 0.016324 0.078035
1.10026 15.22081 8.29039 -0.023159 -0.401651 0.218926
2.56201 4.48931 0.44452 0.000895 0.000866 0.004408
0.64795 4.53959 7.74164 0.002178 0.015777 -0.004236
6.61449 14.98846 5.77962 0.022953 -0.110727 0.007634
4.71353 14.96095 2.30276 0.002321 -0.034458 -0.042477
6.39368 4.51420 5.86308 0.002822 0.006354 0.006040
4.47946 4.49486 2.34021 0.003233 0.014048 -0.000374
6.59444 14.94286 0.48366 -0.015624 0.032025 0.041343
4.57477 15.07578 8.07729 0.032446 0.136008 0.051102
6.39445 4.48968 0.44256 0.007449 0.011135 -0.001706
4.47969 4.52344 7.74451 0.003552 0.006398 -0.002911
0.08332 15.02072 1.62787 -0.006380 0.044262 -0.008353
7.15316 4.43469 6.51670 0.001378 -0.007535 0.000224
1.40348 4.39954 1.68846 0.000408 -0.002963 0.005075
2.01959 15.04597 1.14504 0.008019 0.016281 0.011876
0.40817 15.69793 7.80586 -0.136191 0.295008 -0.242822
7.15248 4.40199 1.09545 -0.002616 -0.006773 -0.001936
1.40953 4.44873 7.09170 0.000225 0.002312 0.002658
7.17597 15.76850 5.58796 0.037906 0.148737 0.009032
3.93494 15.04642 1.65840 0.032884 0.017079 0.013581
3.32389 4.42851 6.51242 0.001416 0.006986 -0.001284
5.23736 4.40748 1.68692 -0.003557 -0.006179 0.005271
5.83041 15.05355 1.13843 0.016887 0.018230 -0.002917
3.32023 4.40356 1.09748 -0.001786 -0.006973 -0.002064
5.24011 4.43863 7.09217 0.000346 -0.007267 0.003553
3.31037 19.13052 7.16075 -0.015719 0.250237 0.022296
3.39622 17.41132 7.03450 -0.149407 0.223166 0.112934
6.05956 17.19351 7.74684 -0.148026 -0.064613 0.088235
2.31400 17.24210 4.10214 -0.102839 0.055031 -0.073459
4.18002 17.23479 9.52648 0.157721 -0.092376 0.157569
1.06141 16.89296 6.11654 0.106723 -0.044094 -0.100640
3.29208 20.10192 7.20380 -0.010664 -0.225852 0.006488
4.37259 17.37318 5.30291 -0.270843 -0.564077 -0.240067
-----------------------------------------------------------------------------------
total drift: 0.047210 0.011802 0.047054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4615185279 eV
energy without entropy= -445.4157537582 energy(sigma->0) = -445.44626360
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.723 0.927 0.061 1.712
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.718
5 0.706 0.921 0.164 1.791
6 0.712 0.922 0.153 1.787
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.059 1.726
10 0.706 0.916 0.148 1.771
11 0.597 0.894 0.463 1.953
12 0.725 0.926 0.057 1.709
13 0.723 0.929 0.062 1.714
14 0.725 0.922 0.057 1.705
15 0.724 0.920 0.060 1.703
16 0.711 0.927 0.152 1.790
17 0.707 0.925 0.165 1.797
18 0.725 0.922 0.056 1.703
19 0.706 0.916 0.148 1.771
20 0.727 0.912 0.055 1.694
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.923 0.056 1.704
25 0.723 0.931 0.062 1.716
26 0.704 0.912 0.173 1.790
27 0.713 0.918 0.152 1.783
28 0.726 0.945 0.060 1.731
29 0.706 0.914 0.148 1.768
30 0.726 0.941 0.059 1.726
31 0.706 0.916 0.148 1.770
32 0.725 0.924 0.057 1.706
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.922 0.060 1.706
36 0.710 0.936 0.154 1.801
37 0.704 0.918 0.168 1.790
38 0.726 0.918 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.056 1.699
41 0.706 0.915 0.148 1.769
42 0.627 0.951 0.483 2.061
43 1.237 2.965 0.005 4.207
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.194
48 1.249 2.937 0.011 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
52 1.248 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.970 0.005 4.211
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
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 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
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 0.134 0.007 0.000 0.141
74 1.030 2.018 0.007 3.055
75 1.474 3.748 0.006 5.227
76 1.474 3.752 0.006 5.231
77 1.475 3.748 0.006 5.228
78 1.471 3.751 0.004 5.226
79 1.471 3.744 0.007 5.222
80 1.489 3.655 0.003 5.148
--------------------------------------------------
tot 61.83 110.30 5.00 177.14
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 798.961
User time (sec): 797.097
System time (sec): 1.864
Elapsed time (sec): 798.993
Maximum memory used (kb): 1604068.
Average memory used (kb): N/A
Minor page faults: 184756
Major page faults: 0
Voluntary context switches: 8658