1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
|
Program LD1 v.4.2CVS starts on 8Feb2010 at 15:38:32
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Parallel version (MPI), running on 1 processors
--------------------------- All-electron run ----------------------------
Cu
scalar relativistic calculation
atomic number is 29.00
dft =PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1199 r(mesh) = 100.25372 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -650.5490 -325.2745 -8851.1686
2 0 2S 1( 2.00) -78.0904 -39.0452 -1062.4742
2 1 2P 1( 6.00) -67.3965 -33.6983 -916.9767
3 0 3S 1( 2.00) -8.4306 -4.2153 -114.7035
3 1 3P 1( 6.00) -5.3025 -2.6512 -72.1435
4 0 4S 1( 1.00) -0.3388 -0.1694 -4.6095
3 2 3D 1(10.00) -0.3703 -0.1852 -5.0382
4 1 4P 1( 0.00) -0.0512 -0.0256 -0.6969
eps = 1.2E-15 iter = 24
Etot = -3309.701364 Ry, -1654.850682 Ha, -45030.777136 eV
Ekin = 3358.932115 Ry, 1679.466058 Ha, 45700.595573 eV
Encl = -7969.313496 Ry, -3984.656748 Ha, -108428.024318 eV
Eh = 1435.750605 Ry, 717.875302 Ha, 19534.380420 eV
Exc = -135.070588 Ry, -67.535294 Ha, -1837.728811 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0521 <r2> = 0.0037 r(max) = 0.0341
s(1S/2S) = -0.004028
s(1S/3S) = -0.001489
s(1S/4S) = -0.000324
s(2S/2S) = 1.000000 <r> = 0.2352 <r2> = 0.0653 r(max) = 0.1960
s(2S/3S) = -0.000863
s(2S/4S) = -0.000184
s(2P/2P) = 1.000000 <r> = 0.2064 <r2> = 0.0523 r(max) = 0.1585
s(2P/3P) = -0.000685
s(2P/4P) = -0.000077
s(3S/3S) = 1.000000 <r> = 0.7119 <r2> = 0.5863 r(max) = 0.6112
s(3S/4S) = -0.000107
s(3P/3P) = 1.000000 <r> = 0.7494 <r2> = 0.6650 r(max) = 0.6189
s(3P/4P) = -0.000047
s(4S/4S) = 1.000000 <r> = 2.9361 <r2> = 10.2154 r(max) = 2.2710
s(3D/3D) = 1.000000 <r> = 1.0474 <r2> = 1.5758 r(max) = 0.6036
s(4P/4P) = 1.000000 <r> = 5.1793 <r2> = 33.4230 r(max) = 3.6517
------------------------ End of All-electron run ------------------------
--------------------- Generating PAW atomic setup --------------------
Generating local pot.: lloc=1, matching radius rcloc = 2.2000
Computing core charge for nlcc:
r > 1.60 : true rho core
Core charge pseudized with two Bessel functions
Integrated core pseudo-charge : 3.22
Wfc 3D rcut= 1.979 Using Troullier-Martins method
Wfc-us 3D rcutus= 2.081 Estimated cut-off energy= 27.19 Ry
Wfc 3D rcut= 1.979 Using Troullier-Martins method
Wfc-us 3D rcutus= 2.081 Estimated cut-off energy= 47.22 Ry
Wfc 4S rcut= 1.979 Using Troullier-Martins method
Wfc-us 4S rcutus= 2.081 Estimated cut-off energy= 10.02 Ry
Wfc 4S rcut= 1.979 Using Troullier-Martins method
Wfc-us 4S rcutus= 2.081 Estimated cut-off energy= 10.82 Ry
Wfc 4P rcut= 1.979 Using Troullier-Martins method
Wfc-us 4P rcutus= 2.300 Estimated cut-off energy= 13.47 Ry
Wfc 4P rcut= 1.979 Using Troullier-Martins method
Wfc-us 4P rcutus= 2.300 Estimated cut-off energy= 14.19 Ry
The bmat matrix
-1.14188 -1.25381 0.00000 0.00000 0.00000 0.00000
-1.09371 -1.86178 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00838 0.01845 0.00000 0.00000
0.00000 0.00000 -0.01341 0.01665 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00239 -0.00198
0.00000 0.00000 0.00000 0.00000 -0.01004 -0.01441
The bmat + epsilon qq matrix
-1.39782 -1.29008 0.00000 0.00000 0.00000 0.00000
-1.00418 -1.84865 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00911 0.00662 0.00000 0.00000
0.00000 0.00000 0.00663 0.00309 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00210 -0.00927
0.00000 0.00000 0.00000 0.00000 -0.00929 -0.03319
The qq matrix
0.69115 -0.24177 0.00000 0.00000 0.00000 0.00000
-0.24177 0.08754 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.05164 -0.05914 0.00000 0.00000
0.00000 0.00000 -0.05914 -0.06778 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00568 -0.01459
0.00000 0.00000 0.00000 0.00000 -0.01459 -0.03755
multipoles (all-electron charge) - (pseudo charge)
ns l1:ns1 l2 l=0 l=1 l=2 l=3 l=4 l=5
1 2: 1 2 0.6911 0.0000 0.4178 0.0000 0.4104
2 2: 1 2 0.3076 0.0000 0.1114 0.0000 0.0299
2 2: 2 2 0.0875 0.0000 -0.0283 0.0000 -0.0908
3 0: 1 2 0.0000 0.0000 0.0365
3 0: 2 2 0.0000 0.0000 0.1230
3 0: 3 0 -0.0516
4 0: 1 2 0.0000 0.0000 0.0367
4 0: 2 2 0.0000 0.0000 0.1354
4 0: 3 0 -0.0592
4 0: 4 0 -0.0678
5 1: 1 2 0.0000 -0.0455 0.0000 -0.0307
5 1: 2 2 0.0000 -0.0568 0.0000 -0.0613
5 1: 3 0 0.0000 0.0273
5 1: 4 0 0.0000 0.0305
5 1: 5 1 -0.0057 0.0000 -0.0176
6 1: 1 2 0.0000 -0.1008 0.0000 -0.0642
6 1: 2 2 0.0000 -0.1352 0.0000 -0.1463
6 1: 3 0 0.0000 0.0665
6 1: 4 0 0.0000 0.0743
6 1: 5 1 -0.0146 0.0000 -0.0422
6 1: 6 1 -0.0376 0.0000 -0.1010
Required augmentation: BESSEL
Suggested rho cutoff for augmentation: 24.72 Ry
Estimated PAW energy = -212.944286 Ryd
The PAW screened D coefficients
-1.39781 -1.20760 0.00000 0.00000 0.00000 0.00000
-1.20760 -1.84865 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00911 0.00664 0.00000 0.00000
0.00000 0.00000 0.00664 0.00309 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00210 -0.00929
0.00000 0.00000 0.00000 0.00000 -0.00929 -0.03319
The PAW descreened D coefficients (US)
-4.45332 -3.04127 0.00000 0.00000 0.00000 0.00000
-3.04127 -2.89232 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.15585 -0.16958 0.00000 0.00000
0.00000 0.00000 -0.16958 -0.18502 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.05747 -0.13793
0.00000 0.00000 0.00000 0.00000 -0.13793 -0.33225
------------------- End of pseudopotential generation -------------------
--------------------------- All-electron run ----------------------------
Cu
scalar relativistic calculation
atomic number is 29.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1199 r(mesh) = 100.25372 xmin = -7.00 dx = 0.01250
1 Ry = 13.60569193 eV, c = 137.03599966
n l nl e(Ry) e(Ha) e(eV)
1 0 1S 1( 2.00) -650.5490 -325.2745 -8851.1686
2 0 2S 1( 2.00) -78.0904 -39.0452 -1062.4742
2 1 2P 1( 6.00) -67.3965 -33.6983 -916.9767
3 0 3S 1( 2.00) -8.4306 -4.2153 -114.7035
3 1 3P 1( 6.00) -5.3025 -2.6512 -72.1435
4 0 4S 1( 1.00) -0.3388 -0.1694 -4.6095
3 2 3D 1(10.00) -0.3703 -0.1852 -5.0382
4 1 4P 1( 0.00) -0.0512 -0.0256 -0.6969
eps = 1.2E-15 iter = 24
Etot = -3309.701364 Ry, -1654.850682 Ha, -45030.777136 eV
Ekin = 3358.932115 Ry, 1679.466058 Ha, 45700.595573 eV
Encl = -7969.313496 Ry, -3984.656748 Ha, -108428.024318 eV
Eh = 1435.750605 Ry, 717.875302 Ha, 19534.380420 eV
Exc = -135.070588 Ry, -67.535294 Ha, -1837.728811 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0521 <r2> = 0.0037 r(max) = 0.0341
s(1S/2S) = -0.004028
s(1S/3S) = -0.001489
s(1S/4S) = -0.000324
s(2S/2S) = 1.000000 <r> = 0.2352 <r2> = 0.0653 r(max) = 0.1960
s(2S/3S) = -0.000863
s(2S/4S) = -0.000184
s(2P/2P) = 1.000000 <r> = 0.2064 <r2> = 0.0523 r(max) = 0.1585
s(2P/3P) = -0.000685
s(2P/4P) = -0.000077
s(3S/3S) = 1.000000 <r> = 0.7119 <r2> = 0.5863 r(max) = 0.6112
s(3S/4S) = -0.000107
s(3P/3P) = 1.000000 <r> = 0.7494 <r2> = 0.6650 r(max) = 0.6189
s(3P/4P) = -0.000047
s(4S/4S) = 1.000000 <r> = 2.9361 <r2> = 10.2154 r(max) = 2.2710
s(3D/3D) = 1.000000 <r> = 1.0474 <r2> = 1.5758 r(max) = 0.6036
s(4P/4P) = 1.000000 <r> = 5.1793 <r2> = 33.4230 r(max) = 3.6517
------------------------ End of All-electron run ------------------------
Computing logarithmic derivative in 2.65508
Computing logarithmic derivative in 2.65508
Computing the partial wave expansion
---------------------- Testing the pseudopotential ----------------------
Cu
scalar relativistic calculation
atomic number is 29.00 valence charge is 11.00
dft = SLA PW PBX PBC lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14
mesh =1199 r(mesh) = 100.25372 xmin = -7.00 dx = 0.01250
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
3 2 3D 1(10.00) -0.37030 -0.37032 0.00002
1 0 4S 1( 1.00) -0.33880 -0.33881 0.00001
2 1 4P 1( 0.00) -0.05122 -0.05125 0.00002
eps = 1.2E-15 iter = 6
Etot = -3309.701364 Ry, -1654.850682 Ha, -45030.777136 eV
Etotps = -212.944289 Ry, -106.472144 Ha, -2897.254391 eV
Ekin = 187.494610 Ry, 93.747305 Ha, 2550.993906 eV
Encl = -365.861096 Ry, -182.930548 Ha, -4977.793367 eV
Ehrt = 100.492756 Ry, 50.246378 Ha, 1367.273483 eV
Ecxc = -135.070559 Ry, -67.535279 Ha, -1837.728412 eV
(Ecc = -3.851815 Ry, -1.925907 Ha, -52.406606 eV)
---------------------- End of pseudopotential test ----------------------
|
