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 2024.09.12 21:38:37
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = H2 + *HNSi- on Si slat V5 (pair job 473) test-2
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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 0.99 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: H2 + *HNSi- on Si slat V5 (pair job 473)
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 0.016 0.461 0.076- 3 2.32 12 2.38 22 2.39 18 2.41
2 0.005 0.542 0.434- 43 1.66 23 2.34 4 2.35 11 2.37
3 0.268 0.463 0.195- 1 2.32 10 2.33 4 2.37 20 2.38
4 0.259 0.542 0.313- 44 1.71 21 2.34 2 2.35 3 2.37
5 0.000 0.237 0.432- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.250 0.237 0.318- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.000 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.250 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.000 0.387 0.437- 10 2.34 29 2.34 11 2.35 16 2.37
10 0.250 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.009 0.464 0.556- 32 2.34 9 2.35 2 2.37 13 2.38
12 0.015 0.540 0.957- 45 1.68 14 2.32 33 2.37 1 2.38
13 0.253 0.468 0.691- 11 2.38 30 2.38 19 2.45 14 2.48
14 0.239 0.550 0.815- 41 1.73 12 2.32 31 2.34 13 2.48
15 0.250 0.237 0.818- 51 1.64 34 2.29 17 2.33
16 0.000 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.250 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.000 0.387 0.937- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.250 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.45
20 0.507 0.467 0.055- 48 2.03 3 2.38 22 2.39 37 2.40 31 2.49
21 0.513 0.544 0.434- 42 1.68 23 2.34 4 2.34 30 2.41
22 0.751 0.462 0.192- 29 2.32 23 2.33 20 2.39 1 2.39
23 0.759 0.540 0.307- 46 1.70 22 2.33 21 2.34 2 2.34
24 0.500 0.237 0.432- 6 2.29 25 2.29
25 0.750 0.237 0.318- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.500 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.750 0.310 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.500 0.387 0.437- 10 2.34 29 2.34 30 2.41
29 0.750 0.387 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.503 0.466 0.560- 32 2.35 13 2.38 21 2.41 28 2.41
31 0.486 0.552 0.942- 47 1.68 14 2.34 33 2.38 20 2.49
32 0.758 0.464 0.680- 11 2.34 30 2.35 33 2.42 38 2.44
33 0.753 0.529 0.843- 48 1.75 12 2.37 31 2.38 32 2.42
34 0.500 0.237 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.750 0.237 0.818- 54 1.67 34 2.29 36 2.33
36 0.750 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.500 0.387 0.937- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.750 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.110 0.667 0.786- 41 1.65 59 2.02 55 2.03 57 2.05
40 0.530 0.666 0.482- 42 1.65 75 1.69 58 2.04 56 2.06
41 0.188 0.609 0.743- 39 1.65 14 1.73
42 0.525 0.602 0.511- 40 1.65 21 1.68
43 0.982 0.592 0.531- 60 0.98 2 1.66
44 0.270 0.595 0.218- 61 1.02 4 1.71
45 0.026 0.591 0.055- 62 1.02 12 1.68
46 0.766 0.590 0.204- 63 1.00 23 1.70
47 0.507 0.603 0.040- 64 1.01 31 1.68
48 0.707 0.473 0.933- 65 1.00 33 1.75 20 2.03
49 0.984 0.183 0.529- 68 0.97 5 1.73
50 0.246 0.183 0.221- 69 0.98 6 1.72
51 0.180 0.177 0.791- 70 0.99 15 1.64
52 0.777 0.182 0.230- 71 0.99 25 1.70
53 0.510 0.185 0.030- 72 0.99 34 1.70
54 0.818 0.181 0.753- 73 1.00 35 1.67
55 0.259 0.699 0.921- 39 2.03
56 0.757 0.687 0.393- 40 2.06
57 0.859 0.660 0.850- 39 2.05
58 0.542 0.706 0.646- 40 2.04
59 0.093 0.717 0.641- 39 2.02
60 0.078 0.600 0.587- 43 0.98
61 0.170 0.597 0.157- 44 1.02
62 0.920 0.594 0.112- 45 1.02
63 0.664 0.596 0.148- 46 1.00
64 0.413 0.605 0.105- 47 1.01
65 0.812 0.451 0.950- 48 1.00
66 0.388 0.785 0.348-
67 0.307 0.661 0.331- 75 1.02
68 0.993 0.149 0.490- 49 0.97
69 0.128 0.173 0.196- 50 0.98
70 0.053 0.172 0.775- 51 0.99
71 0.694 0.178 0.161- 52 0.99
72 0.410 0.181 0.087- 53 0.99
73 0.855 0.183 0.665- 54 1.00
74 0.360 0.808 0.294-
75 0.348 0.683 0.404- 67 1.02 40 1.69
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.016239780 0.460810630 0.075877990
0.005284610 0.541921490 0.434456870
0.268187510 0.463219740 0.194862270
0.259070520 0.541791400 0.313460040
0.000000000 0.237112510 0.432492700
0.250000000 0.237112510 0.317507300
0.000000000 0.310029870 0.063109840
0.250000000 0.310029870 0.186890160
0.000000000 0.386534000 0.436722290
0.250000000 0.386534000 0.313277710
0.008662530 0.464186350 0.556096550
0.014532720 0.539970750 0.956974890
0.253395340 0.468041710 0.691013660
0.238649790 0.550043350 0.815282080
0.250000000 0.237112510 0.817507300
0.000000000 0.310029870 0.563109840
0.250000000 0.310029870 0.686890160
0.000000000 0.386534000 0.936722290
0.250000000 0.386534000 0.813277710
0.507096190 0.466539560 0.054764760
0.512665800 0.544378170 0.434396600
0.750922530 0.462064990 0.191875020
0.758740150 0.539653040 0.307022930
0.500000000 0.237112510 0.432492700
0.750000000 0.237112510 0.317507300
0.500000000 0.310029870 0.063109840
0.750000000 0.310029870 0.186890160
0.500000000 0.386534000 0.436722290
0.750000000 0.386534000 0.313277710
0.502775190 0.465872280 0.559948930
0.486101940 0.552003740 0.942213360
0.758211440 0.464099550 0.679641540
0.752667780 0.529155550 0.843455320
0.500000000 0.237112510 0.932492700
0.750000000 0.237112510 0.817507300
0.750000000 0.310029870 0.686890160
0.500000000 0.386534000 0.936722290
0.750000000 0.386534000 0.813277710
0.109545480 0.666961310 0.786135770
0.530321540 0.665911520 0.482243270
0.188155810 0.608994240 0.743067690
0.524882510 0.602103270 0.510521200
0.981772170 0.592488090 0.530671570
0.269908620 0.595336060 0.218376360
0.025674990 0.591367560 0.055361990
0.765768580 0.590195220 0.204392090
0.506785830 0.603043290 0.040079600
0.707287340 0.473393190 0.932507270
0.983934310 0.183308360 0.529487310
0.245810180 0.182987130 0.221202300
0.179744020 0.177183700 0.790707660
0.776713420 0.182176620 0.230166320
0.510044980 0.184557300 0.029891290
0.817949500 0.180719410 0.753369030
0.259337690 0.699352730 0.921367640
0.757072590 0.687082070 0.392974770
0.858778790 0.660482230 0.849546870
0.541634120 0.705922420 0.645884280
0.092728220 0.716877080 0.641172930
0.078221610 0.600071920 0.587405660
0.169666930 0.596675800 0.156644650
0.919758980 0.594391460 0.112347860
0.664072170 0.596007550 0.147594390
0.413207690 0.604538500 0.105427520
0.811855190 0.450816680 0.949578960
0.387978420 0.784919200 0.347684900
0.307373150 0.660690730 0.330658820
0.993244520 0.148883850 0.489963770
0.128186150 0.172500450 0.195954630
0.053466470 0.172234870 0.775056390
0.693961600 0.178206430 0.160762180
0.409563230 0.180725370 0.086848980
0.854792710 0.182542220 0.664769720
0.359903680 0.807967460 0.294094930
0.347907270 0.683164230 0.403756030
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
----------------------------------------------------------------------------------------
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= 188
number of dos NEDOS = 301 number of ions NIONS = 75
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 = 40 14 5 15 1
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 = H2 + *HNSi- on Si slat V5 (pair job 473)
POSCAR = H2 + *HNSi- on Si slat V5 (pair job 473)
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 = 2 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 = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
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 38
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)
0.01623978 0.46081063 0.07587799
0.00528461 0.54192149 0.43445687
0.26818751 0.46321974 0.19486227
0.25907052 0.54179140 0.31346004
0.00000000 0.23711251 0.43249270
0.25000000 0.23711251 0.31750730
0.00000000 0.31002987 0.06310984
0.25000000 0.31002987 0.18689016
0.00000000 0.38653400 0.43672229
0.25000000 0.38653400 0.31327771
0.00866253 0.46418635 0.55609655
0.01453272 0.53997075 0.95697489
0.25339534 0.46804171 0.69101366
0.23864979 0.55004335 0.81528208
0.25000000 0.23711251 0.81750730
0.00000000 0.31002987 0.56310984
0.25000000 0.31002987 0.68689016
0.00000000 0.38653400 0.93672229
0.25000000 0.38653400 0.81327771
0.50709619 0.46653956 0.05476476
0.51266580 0.54437817 0.43439660
0.75092253 0.46206499 0.19187502
0.75874015 0.53965304 0.30702293
0.50000000 0.23711251 0.43249270
0.75000000 0.23711251 0.31750730
0.50000000 0.31002987 0.06310984
0.75000000 0.31002987 0.18689016
0.50000000 0.38653400 0.43672229
0.75000000 0.38653400 0.31327771
0.50277519 0.46587228 0.55994893
0.48610194 0.55200374 0.94221336
0.75821144 0.46409955 0.67964154
0.75266778 0.52915555 0.84345532
0.50000000 0.23711251 0.93249270
0.75000000 0.23711251 0.81750730
0.75000000 0.31002987 0.68689016
0.50000000 0.38653400 0.93672229
0.75000000 0.38653400 0.81327771
0.10954548 0.66696131 0.78613577
0.53032154 0.66591152 0.48224327
0.18815581 0.60899424 0.74306769
0.52488251 0.60210327 0.51052120
0.98177217 0.59248809 0.53067157
0.26990862 0.59533606 0.21837636
0.02567499 0.59136756 0.05536199
0.76576858 0.59019522 0.20439209
0.50678583 0.60304329 0.04007960
0.70728734 0.47339319 0.93250727
0.98393431 0.18330836 0.52948731
0.24581018 0.18298713 0.22120230
0.17974402 0.17718370 0.79070766
0.77671342 0.18217662 0.23016632
0.51004498 0.18455730 0.02989129
0.81794950 0.18071941 0.75336903
0.25933769 0.69935273 0.92136764
0.75707259 0.68708207 0.39297477
0.85877879 0.66048223 0.84954687
0.54163412 0.70592242 0.64588428
0.09272822 0.71687708 0.64117293
0.07822161 0.60007192 0.58740566
0.16966693 0.59667580 0.15664465
0.91975898 0.59439146 0.11234786
0.66407217 0.59600755 0.14759439
0.41320769 0.60453850 0.10542752
0.81185519 0.45081668 0.94957896
0.38797842 0.78491920 0.34768490
0.30737315 0.66069073 0.33065882
0.99324452 0.14888385 0.48996377
0.12818615 0.17250045 0.19595463
0.05346647 0.17223487 0.77505639
0.69396160 0.17820643 0.16076218
0.40956323 0.18072537 0.08684898
0.85479271 0.18254222 0.66476972
0.35990368 0.80796746 0.29409493
0.34790727 0.68316423 0.40375603
position of ions in cartesian coordinates (Angst):
0.12444706 11.67058218 0.82230951
0.04049649 13.72481204 4.70832206
2.05514771 11.73159578 2.11177308
1.98528330 13.72151735 3.39704795
0.00000000 6.00515885 4.68703584
1.91577500 6.00515885 3.44090916
0.00000000 7.85187849 0.68393774
1.91577500 7.85187849 2.02537726
0.00000000 9.78943739 4.73287300
1.91577500 9.78943739 3.39507200
0.06638183 11.75607634 6.02656290
0.11136569 13.67540721 10.37098570
1.94179383 11.85371796 7.48869470
1.82879721 13.93050789 8.83542387
1.91577500 6.00515885 8.85953916
0.00000000 7.85187849 6.10256774
1.91577500 7.85187849 7.44400726
0.00000000 9.78943739 10.15150300
1.91577500 9.78943739 8.81370200
3.88592881 11.81567420 0.59349994
3.92860929 13.78703041 4.70766890
5.75439444 11.70235035 2.07939948
5.81430164 13.66736082 3.32728732
3.83155000 6.00515885 4.68703584
5.74732500 6.00515885 3.44090916
3.83155000 7.85187849 0.68393774
5.74732500 7.85187849 2.02537726
3.83155000 9.78943739 4.73287300
5.74732500 9.78943739 3.39507200
3.85281656 11.79877454 6.06831214
3.72504778 13.98015712 10.21101116
5.81025009 11.75387802 7.36545208
5.76776846 13.40149929 9.14074460
3.83155000 6.00515885 10.10566584
5.74732500 6.00515885 8.85953916
5.74732500 7.85187849 7.44400726
3.83155000 9.78943739 10.15150300
5.74732500 9.78943739 8.81370200
0.83945797 16.89159553 8.51955773
4.06390699 16.86500834 5.22619570
1.44185679 15.42350992 8.05281775
4.02222716 15.24898784 5.53265098
7.52341832 15.00547186 5.75102578
2.06833675 15.07760012 2.36660139
0.19675002 14.97709310 0.59997228
5.86816121 14.94740218 2.21505022
3.88355049 15.27279497 0.43435305
5.42001362 11.98925061 10.10582374
7.53998701 4.64250419 5.73819165
1.88366799 4.63436865 2.39722684
1.37739640 4.48738982 8.56910450
5.95203261 4.61384151 2.49437225
3.90852569 4.67413509 0.32393968
6.26802881 4.57693592 8.16445605
1.98733065 17.71194711 9.98510067
5.80152296 17.40117792 4.25876976
6.58090775 16.72750505 9.20676031
4.15059642 17.87833239 6.99961587
0.71058562 18.15577230 6.94855775
0.59942002 15.19754146 6.36586786
1.30017465 15.11153065 1.69759880
7.04820504 15.05367699 1.21754297
5.08885145 15.09460641 1.59951878
3.16645185 15.31066296 1.14254545
6.22132751 11.41747340 10.29083408
2.97311743 19.87902064 3.76795166
2.35543119 16.73278557 3.58343560
7.61133208 3.77066216 5.30986477
0.98230329 4.36878090 2.12361127
0.40971891 4.36205476 8.39948761
5.31789714 4.51329169 1.74222154
3.13852399 4.57708687 0.94120498
6.55036202 4.62310077 7.20428230
2.75797789 20.46274549 3.18718322
2.66604820 17.30195392 4.37560907
--------------------------------------------------------------------------------------------------------
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 371672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8415. kBytes
fftplans : 19706. kBytes
grid : 79430. kBytes
one-center: 460. kBytes
wavefun : 233661. 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 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2359
Maximum index for augmentation-charges 1073 (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 : 3112
total energy-change (2. order) : 0.1810741E+04 (-0.1018152E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -34596.42783046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.30076964
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00113281
eigenvalues EBANDS = -347.72982317
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1810.74077699 eV
energy without entropy = 1810.73964418 energy(sigma->0) = 1810.74039939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.1922850E+04 (-0.1845631E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -34596.42783046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.30076964
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02687519
eigenvalues EBANDS = -2270.55174824
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.10915608 eV
energy without entropy = -112.08228089 energy(sigma->0) = -112.10019768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.2965376E+03 (-0.2927214E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -34596.42783046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.30076964
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.05587984
eigenvalues EBANDS = -2567.06038317
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.64679565 eV
energy without entropy = -408.59091582 energy(sigma->0) = -408.62816904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.1317005E+02 (-0.1311889E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -34596.42783046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.30076964
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.05441084
eigenvalues EBANDS = -2580.23190340
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.81684689 eV
energy without entropy = -421.76243605 energy(sigma->0) = -421.79870995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.4909545E+00 (-0.4906932E+00)
number of electron 299.0000068 magnetization 0.4309105
augmentation part -2.2805616 magnetization 0.1286557
Broyden mixing:
rms(total) = 0.41012E+01 rms(broyden)= 0.40987E+01
rms(prec ) = 0.42716E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -34596.42783046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.30076964
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.05465407
eigenvalues EBANDS = -2580.72261465
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.30780137 eV
energy without entropy = -422.25314730 energy(sigma->0) = -422.28958335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.2630927E+02 (-0.1177919E+02)
number of electron 299.0000043 magnetization 0.4113381
augmentation part -4.2861197 magnetization 0.2751714
Broyden mixing:
rms(total) = 0.29362E+01 rms(broyden)= 0.29345E+01
rms(prec ) = 0.32079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7917
0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -34941.87768295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.24932251
PAW double counting = 16575.56059037 -15905.50045418
entropy T*S EENTRO = -0.02656038
eigenvalues EBANDS = -2225.34296590
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.99853300 eV
energy without entropy = -395.97197263 energy(sigma->0) = -395.98967954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.5144978E+01 (-0.1724415E+02)
number of electron 299.0000051 magnetization 0.3879195
augmentation part -4.1613737 magnetization 0.1974354
Broyden mixing:
rms(total) = 0.18167E+01 rms(broyden)= 0.18148E+01
rms(prec ) = 0.19626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
1.3112 0.5179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -34971.52337465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.28536291
PAW double counting = 21262.02970138 -20592.65492916
entropy T*S EENTRO = -0.01141318
eigenvalues EBANDS = -2202.20807539
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.14351056 eV
energy without entropy = -401.13209738 energy(sigma->0) = -401.13970617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.5671721E+01 (-0.1665442E+01)
number of electron 299.0000050 magnetization 0.3555196
augmentation part -4.1628735 magnetization 0.2467819
Broyden mixing:
rms(total) = 0.10443E+01 rms(broyden)= 0.10441E+01
rms(prec ) = 0.11571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0433
1.7341 0.7564 0.6393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -35040.18306844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.11417918
PAW double counting = 26340.95789315 -25672.16321607
entropy T*S EENTRO = 0.00827296
eigenvalues EBANDS = -2131.14506759
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.47178928 eV
energy without entropy = -395.48006224 energy(sigma->0) = -395.47454693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) : 0.1812716E+01 (-0.2598071E+01)
number of electron 299.0000047 magnetization 0.3281704
augmentation part -4.2035074 magnetization 0.3075737
Broyden mixing:
rms(total) = 0.67366E+00 rms(broyden)= 0.67337E+00
rms(prec ) = 0.81023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
1.9431 0.8136 0.6134 0.5363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -35047.28204951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.19353609
PAW double counting = 29184.08436875 -28515.68031228
entropy T*S EENTRO = 0.03189400
eigenvalues EBANDS = -2124.94572821
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.65907364 eV
energy without entropy = -393.69096763 energy(sigma->0) = -393.66970497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.8956910E+00 (-0.2731200E+01)
number of electron 299.0000045 magnetization 0.3234820
augmentation part -4.4592612 magnetization 0.2476525
Broyden mixing:
rms(total) = 0.11296E+01 rms(broyden)= 0.11281E+01
rms(prec ) = 0.13152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
1.8619 0.9489 0.5406 0.5406 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 23107.73359363
-Hartree energ DENC = -35075.31657603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.45287274
PAW double counting = 30284.22633757 -29615.93445836
entropy T*S EENTRO = -0.02194112
eigenvalues EBANDS = -2098.90021693
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.55476460 eV
energy without entropy = -394.53282348 energy(sigma->0) = -394.54745090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------