si.out 57.4 KB
Newer Older
spiasko's avatar
spiasko committed
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
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
1001
1002
1003
1004
1005
1006
1007
1008
1009
1010
1011
1012
1013
1014
1015
1016
1017
1018
1019
1020
1021
1022
1023
1024
1025
1026
1027
1028
1029
1030
1031
1032
1033
1034
1035
1036
1037
1038
1039
1040
1041
1042
1043
1044
1045
1046
1047
1048
1049
1050
1051
1052
1053
1054
1055
1056
1057
1058
1059
1060
1061
1062
1063
1064
1065
1066
1067
1068
1069
1070
1071
1072
1073
1074
1075
1076
1077
1078
1079
1080
1081
1082
1083
1084
1085
1086
1087
1088
1089
1090
1091
1092
1093
1094
1095
1096
1097
1098
1099
1100
1101
1102
1103
1104
1105
1106
1107
1108
1109
1110
1111
1112
1113
1114
1115
1116
1117
1118
1119
1120
1121
1122
1123
1124
1125
1126
1127
1128
1129
1130
1131
1132
1133
1134
1135
1136
1137
1138
1139
1140
1141
1142
1143
1144
1145
1146
1147
1148
1149
1150
1151
1152
1153
1154
1155
1156
1157
1158
1159
1160
1161
1162
1163
1164
1165
1166
1167
1168
1169
1170
1171
1172
1173
1174
1175
1176
1177
1178
1179
1180
1181
1182
1183
1184
1185
1186
1187
1188
1189
1190
1191
1192
1193
1194
1195
1196
1197
1198
1199
1200
1201
1202
1203
1204
1205
1206
1207
1208
1209
1210
1211
1212
1213
1214
1215
1216
1217
1218
1219
1220
1221
1222
1223
1224
1225
1226
1227
1228
1229
1230
1231
1232
1233
1234
1235
1236
1237
1238
1239
1240
1241
1242
1243
1244
1245
1246
1247
1248
1249
1250
1251
1252
1253
1254
1255
1256
1257
1258
1259
1260
1261
1262
1263
1264
1265
1266
1267
1268
1269
1270
1271
1272
1273
1274
1275
1276
1277
1278
1279
1280
1281
1282
1283
1284
1285
1286
1287
1288
1289
1290
1291
1292
1293
1294
1295
1296
1297
1298
1299
1300
1301
1302
1303
1304
1305
1306
1307
1308
1309
1310
1311
1312
1313
1314
1315
1316
1317
1318
1319
1320
1321
1322
1323
1324
1325
1326
1327
1328
1329
1330
1331
1332
1333
1334
1335
1336
1337
1338
1339
1340
1341
1342
1343
1344
1345
1346
1347
1348
1349
1350
1351
1352
1353
1354
1355
1356
1357
1358
1359
1360
1361
1362
1363
1364
1365
1366
1367
1368
1369
1370
1371
1372
1373
1374
1375
1376
1377
1378
1379
1380
1381
1382
1383
1384
1385
1386
1387
1388
1389
1390
1391
1392
1393
1394

     Program PWSCF v.6.3MaX starts on 16May2019 at  9:36:38 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      12 processor cores
     Number of MPI processes:                12
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      12
     Waiting for input...
     Reading input from standard input
Warning: card  &IONS ignored
Warning: card  / ignored

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file Si.pbe-mt_fhi.UPF: wavefunction(s)  4f renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         275     275     77                10525    10525    1572
     Max         276     276     78                10528    10528    1577
     Sum        3307    3307    931               126309   126309   18883
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =      28.3459  a.u.
     unit-cell volume          =    5693.9140 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=  28.345903  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Si read from file:
     ./Si.pbe-mt_fhi.UPF
     MD5 check sum: 259057c2adf9952f9ced37ae3d9e311d
     Pseudo is Norm-conserving, Zval =  4.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
     Using radial grid of  495 points,  3 beta functions with: 
                l(1) =   0
                l(2) =   1
                l(3) =   3

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

     48 Sym. Ops., with inversion, found (24 have fractional translation)


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (     0          1         -1      )
                  (     1          0         -1      )
                  (     0          0         -1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (    -1          0          1      )
                  (    -1          1          0      )

 cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     0         -1          1      )
                  (     0         -1          0      )
                  (     1         -1          0      )

 cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0         -1          0      )    f =( -0.2500000 )
                  (    -1          0          0      )       ( -0.2500000 )
                  (     0          0         -1      )       ( -0.2500000 )

 cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =(  0.2500000 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.2500000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (    -1          0          1      )    f =( -0.2500000 )
                  (     0         -1          1      )       ( -0.2500000 )
                  (     0          0          1      )       ( -0.2500000 )

 cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.2500000 )
                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.2500000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
                  (     0          1         -1      )       ( -0.2500000 )
                  (    -1          1          0      )       ( -0.2500000 )

 cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =(  0.2500000 )
                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.2500000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
                  (     1          0          0      )       ( -0.2500000 )
                  (     1         -1          0      )       ( -0.2500000 )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.2500000 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.2500000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (    -1          0          0      )    f =( -0.2500000 )
                  (     0          0         -1      )       ( -0.2500000 )
                  (     0         -1          0      )       ( -0.2500000 )

 cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =(  0.2500000 )
                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.2500000 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     1          0          0      )    f =( -0.2500000 )
                  (     1         -1          0      )       ( -0.2500000 )
                  (     1          0         -1      )       ( -0.2500000 )

 cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =(  0.2500000 )
                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.2500000 )
                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          1         -1      )    f =( -0.2500000 )
                  (    -1          1          0      )       ( -0.2500000 )
                  (     0          1          0      )       ( -0.2500000 )

 cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =(  0.2500000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.2500000 )
                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0         -1          1      )    f =( -0.2500000 )
                  (     0          0          1      )       ( -0.2500000 )
                  (    -1          0          1      )       ( -0.2500000 )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =(  0.2500000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.2500000 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          1          0      )    f =( -0.2500000 )
                  (     0          1          0      )       ( -0.2500000 )
                  (     0          1         -1      )       ( -0.2500000 )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.2500000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.2500000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (     0          0         -1      )    f =( -0.2500000 )
                  (     0         -1          0      )       ( -0.2500000 )
                  (    -1          0          0      )       ( -0.2500000 )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.2500000 )
                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.2500000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     0          0          1      )    f =( -0.2500000 )
                  (    -1          0          1      )       ( -0.2500000 )
                  (     0         -1          1      )       ( -0.2500000 )

 cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.2500000 )
                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.2500000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1         -1          0      )    f =( -0.2500000 )
                  (     1          0         -1      )       ( -0.2500000 )
                  (     1          0          0      )       ( -0.2500000 )

 cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.2500000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.2500000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (    -1          0          1      )
                  (    -1          1          0      )
                  (    -1          0          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     1          0         -1      )
                  (     0          0         -1      )
                  (     0          1         -1      )

 cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0         -1          0      )
                  (     1         -1          0      )
                  (     0         -1          1      )

 cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          0         -1      )
                  (     0          1         -1      )
                  (     1          0         -1      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (    -1          1          0      )
                  (    -1          0          0      )
                  (    -1          0          1      )

 cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     1         -1          0      )
                  (     0         -1          1      )
                  (     0         -1          0      )

 cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
                  (     0         -1          0      )       ( -0.2500000 )
                  (     0          0         -1      )       ( -0.2500000 )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.2500000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
                  (    -1          0          1      )       ( -0.2500000 )
                  (     0          0          1      )       ( -0.2500000 )

 cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.2500000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )    f =( -0.2500000 )
                  (     1          0         -1      )       ( -0.2500000 )
                  (     1         -1          0      )       ( -0.2500000 )

 cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.2500000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (     0          1         -1      )    f =( -0.2500000 )
                  (     0          1          0      )       ( -0.2500000 )
                  (    -1          1          0      )       ( -0.2500000 )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.2500000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     1          0         -1      )
                  (     0          1         -1      )
                  (     0          0         -1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0         -1          0      )
                  (     0         -1          1      )
                  (     1         -1          0      )

 cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (    -1          0          1      )
                  (    -1          0          0      )
                  (    -1          1          0      )

 cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (    -1          0          0      )
                  (    -1          1          0      )
                  (    -1          0          1      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0         -1          1      )
                  (     1         -1          0      )
                  (     0         -1          0      )

 cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000  0.0000000  0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          1         -1      )
                  (     0          0         -1      )
                  (     1          0         -1      )

 cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1         -1          0      )
                  (     0         -1          0      )
                  (     0         -1          1      )

 cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (     0          0         -1      )
                  (     1          0         -1      )
                  (     0          1         -1      )

 cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          1          0      )
                  (    -1          0          1      )
                  (    -1          0          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     1          0         -1      )    f =( -0.2500000 )
                  (     1         -1          0      )       ( -0.2500000 )
                  (     1          0          0      )       ( -0.2500000 )

 cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.2500000 )
                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0         -1          0      )    f =( -0.2500000 )
                  (     0          0         -1      )       ( -0.2500000 )
                  (    -1          0          0      )       ( -0.2500000 )

 cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.2500000 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (    -1          0          1      )    f =( -0.2500000 )
                  (     0          0          1      )       ( -0.2500000 )
                  (     0         -1          1      )       ( -0.2500000 )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.2500000 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          1          0      )    f =( -0.2500000 )
                  (    -1          1          0      )       ( -0.2500000 )
                  (     0          1         -1      )       ( -0.2500000 )

 cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =(  0.2500000 )
                  (  0.0000000  0.0000000  1.0000000 )       ( -0.2500000 )
                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0          0          1      )    f =( -0.2500000 )
                  (     0         -1          1      )       ( -0.2500000 )
                  (    -1          0          1      )       ( -0.2500000 )

 cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =(  0.2500000 )
                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.2500000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     1         -1          0      )    f =( -0.2500000 )
                  (     1          0          0      )       ( -0.2500000 )
                  (     1          0         -1      )       ( -0.2500000 )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =(  0.2500000 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.2500000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          0         -1      )    f =( -0.2500000 )
                  (    -1          0          0      )       ( -0.2500000 )
                  (     0         -1          0      )       ( -0.2500000 )

 cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =(  0.2500000 )
                  (  1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.2500000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (    -1          1          0      )    f =( -0.2500000 )
                  (     0          1         -1      )       ( -0.2500000 )
                  (     0          1          0      )       ( -0.2500000 )

 cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =(  0.2500000 )
                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.2500000 )
                  (  0.0000000  1.0000000  0.0000000 )       ( -0.2500000 )


     point group O_h (m-3m) 
     there are 10 classes
     the character table:

       E     8C3   3C2   6C4   6C2'  i     8S6   3s_h  6S4   6s_d 
A_1g   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
A_2g   1.00  1.00  1.00 -1.00 -1.00  1.00  1.00  1.00 -1.00 -1.00
E_g    2.00 -1.00  2.00  0.00  0.00  2.00 -1.00  2.00  0.00  0.00
T_1g   3.00  0.00 -1.00  1.00 -1.00  3.00  0.00 -1.00  1.00 -1.00
T_2g   3.00  0.00 -1.00 -1.00  1.00  3.00  0.00 -1.00 -1.00  1.00
A_1u   1.00  1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u   1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00 -1.00  1.00  1.00
E_u    2.00 -1.00  2.00  0.00  0.00 -2.00  1.00 -2.00  0.00  0.00
T_1u   3.00  0.00 -1.00  1.00 -1.00 -3.00  0.00  1.00 -1.00  1.00
T_2u   3.00  0.00 -1.00 -1.00  1.00 -3.00  0.00  1.00  1.00 -1.00

     the symmetry operations in each class and the name of the first element:

     E        1
          identity                                               
     8C3     17   19   20   18   24   21   22   23
          120 deg rotation - cart. axis [-1,-1,-1]               
     3C2      2    4    3
          180 deg rotation - cart. axis [0,0,1]                  
     6C4      7    8   15   16   12   11
           90 deg rotation - cart. axis [0,0,-1]                 
     6C2'     5    6   14   13   10    9
          180 deg rotation - cart. axis [1,1,0]                  
     i       25
          inversion                                              
     8S6     41   43   44   42   48   45   46   47
          inv. 120 deg rotation - cart. axis [-1,-1,-1]          
     3s_h    26   28   27
          inv. 180 deg rotation - cart. axis [0,0,1]             
     6S4     31   32   39   40   36   35
          inv.  90 deg rotation - cart. axis [0,0,-1]            
     6s_d    29   30   38   37   34   33
          inv. 180 deg rotation - cart. axis [1,1,0]             

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (  -0.2500000   0.2500000   0.2500000  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )

     number of k points=    60  gaussian smearing, width (Ry)=  0.0010
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.0625000   0.0625000   0.0625000), wk =   0.0078125
        k(    2) = (  -0.1875000   0.1875000  -0.0625000), wk =   0.0234375
        k(    3) = (  -0.3125000   0.3125000  -0.1875000), wk =   0.0234375
        k(    4) = (  -0.4375000   0.4375000  -0.3125000), wk =   0.0234375
        k(    5) = (   0.4375000  -0.4375000   0.5625000), wk =   0.0234375
        k(    6) = (   0.3125000  -0.3125000   0.4375000), wk =   0.0234375
        k(    7) = (   0.1875000  -0.1875000   0.3125000), wk =   0.0234375
        k(    8) = (   0.0625000  -0.0625000   0.1875000), wk =   0.0234375
        k(    9) = (  -0.0625000   0.3125000   0.0625000), wk =   0.0234375
        k(   10) = (  -0.1875000   0.4375000  -0.0625000), wk =   0.0468750
        k(   11) = (  -0.3125000   0.5625000  -0.1875000), wk =   0.0468750
        k(   12) = (   0.5625000  -0.3125000   0.6875000), wk =   0.0468750
        k(   13) = (   0.4375000  -0.1875000   0.5625000), wk =   0.0468750
        k(   14) = (   0.3125000  -0.0625000   0.4375000), wk =   0.0468750
        k(   15) = (   0.1875000   0.0625000   0.3125000), wk =   0.0468750
        k(   16) = (  -0.0625000   0.5625000   0.0625000), wk =   0.0234375
        k(   17) = (  -0.1875000   0.6875000  -0.0625000), wk =   0.0468750
        k(   18) = (   0.6875000  -0.1875000   0.8125000), wk =   0.0468750
        k(   19) = (   0.5625000  -0.0625000   0.6875000), wk =   0.0468750
        k(   20) = (   0.4375000   0.0625000   0.5625000), wk =   0.0468750
        k(   21) = (   0.3125000   0.1875000   0.4375000), wk =   0.0468750
        k(   22) = (  -0.0625000   0.8125000   0.0625000), wk =   0.0234375
        k(   23) = (   0.8125000  -0.0625000   0.9375000), wk =   0.0468750
        k(   24) = (   0.6875000   0.0625000   0.8125000), wk =   0.0468750
        k(   25) = (   0.5625000   0.1875000   0.6875000), wk =   0.0468750
        k(   26) = (   0.4375000   0.3125000   0.5625000), wk =   0.0468750
        k(   27) = (  -0.0625000  -0.9375000   0.0625000), wk =   0.0234375
        k(   28) = (  -0.1875000  -0.8125000  -0.0625000), wk =   0.0468750
        k(   29) = (  -0.3125000  -0.6875000  -0.1875000), wk =   0.0468750
        k(   30) = (  -0.0625000  -0.6875000   0.0625000), wk =   0.0234375
        k(   31) = (  -0.1875000  -0.5625000  -0.0625000), wk =   0.0468750
        k(   32) = (  -0.0625000  -0.4375000   0.0625000), wk =   0.0234375
        k(   33) = (  -0.1875000   0.1875000   0.1875000), wk =   0.0078125
        k(   34) = (  -0.3125000   0.3125000   0.0625000), wk =   0.0234375
        k(   35) = (  -0.4375000   0.4375000  -0.0625000), wk =   0.0234375
        k(   36) = (   0.4375000  -0.4375000   0.8125000), wk =   0.0234375
        k(   37) = (   0.3125000  -0.3125000   0.6875000), wk =   0.0234375
        k(   38) = (   0.1875000  -0.1875000   0.5625000), wk =   0.0234375
        k(   39) = (  -0.1875000   0.4375000   0.1875000), wk =   0.0234375
        k(   40) = (  -0.3125000   0.5625000   0.0625000), wk =   0.0468750
        k(   41) = (   0.5625000  -0.3125000   0.9375000), wk =   0.0468750
        k(   42) = (   0.4375000  -0.1875000   0.8125000), wk =   0.0468750
        k(   43) = (   0.3125000  -0.0625000   0.6875000), wk =   0.0468750
        k(   44) = (  -0.1875000   0.6875000   0.1875000), wk =   0.0234375
        k(   45) = (   0.6875000  -0.1875000   1.0625000), wk =   0.0468750
        k(   46) = (   0.5625000  -0.0625000   0.9375000), wk =   0.0468750
        k(   47) = (   0.4375000   0.0625000   0.8125000), wk =   0.0468750
        k(   48) = (  -0.1875000  -1.0625000   0.1875000), wk =   0.0234375
        k(   49) = (  -0.3125000  -0.9375000   0.0625000), wk =   0.0468750
        k(   50) = (  -0.1875000  -0.8125000   0.1875000), wk =   0.0234375
        k(   51) = (  -0.3125000   0.3125000   0.3125000), wk =   0.0078125
        k(   52) = (  -0.4375000   0.4375000   0.1875000), wk =   0.0234375
        k(   53) = (   0.4375000  -0.4375000   1.0625000), wk =   0.0234375
        k(   54) = (   0.3125000  -0.3125000   0.9375000), wk =   0.0234375
        k(   55) = (  -0.3125000   0.5625000   0.3125000), wk =   0.0234375
        k(   56) = (   0.5625000  -0.3125000   1.1875000), wk =   0.0468750
        k(   57) = (   0.4375000  -0.1875000   1.0625000), wk =   0.0468750
        k(   58) = (  -0.3125000  -1.1875000   0.3125000), wk =   0.0234375
        k(   59) = (  -0.4375000   0.4375000   0.4375000), wk =   0.0078125
        k(   60) = (   0.4375000  -0.4375000   1.3125000), wk =   0.0234375

                       cryst. coord.
        k(    1) = (   0.0625000   0.0625000   0.0625000), wk =   0.0078125
        k(    2) = (   0.0625000   0.0625000   0.1875000), wk =   0.0234375
        k(    3) = (   0.0625000   0.0625000   0.3125000), wk =   0.0234375
        k(    4) = (   0.0625000   0.0625000   0.4375000), wk =   0.0234375
        k(    5) = (   0.0625000   0.0625000  -0.4375000), wk =   0.0234375
        k(    6) = (   0.0625000   0.0625000  -0.3125000), wk =   0.0234375
        k(    7) = (   0.0625000   0.0625000  -0.1875000), wk =   0.0234375
        k(    8) = (   0.0625000   0.0625000  -0.0625000), wk =   0.0234375
        k(    9) = (   0.0625000   0.1875000   0.1875000), wk =   0.0234375
        k(   10) = (   0.0625000   0.1875000   0.3125000), wk =   0.0468750
        k(   11) = (   0.0625000   0.1875000   0.4375000), wk =   0.0468750
        k(   12) = (   0.0625000   0.1875000  -0.4375000), wk =   0.0468750
        k(   13) = (   0.0625000   0.1875000  -0.3125000), wk =   0.0468750
        k(   14) = (   0.0625000   0.1875000  -0.1875000), wk =   0.0468750
        k(   15) = (   0.0625000   0.1875000  -0.0625000), wk =   0.0468750
        k(   16) = (   0.0625000   0.3125000   0.3125000), wk =   0.0234375
        k(   17) = (   0.0625000   0.3125000   0.4375000), wk =   0.0468750
        k(   18) = (   0.0625000   0.3125000  -0.4375000), wk =   0.0468750
        k(   19) = (   0.0625000   0.3125000  -0.3125000), wk =   0.0468750
        k(   20) = (   0.0625000   0.3125000  -0.1875000), wk =   0.0468750
        k(   21) = (   0.0625000   0.3125000  -0.0625000), wk =   0.0468750
        k(   22) = (   0.0625000   0.4375000   0.4375000), wk =   0.0234375
        k(   23) = (   0.0625000   0.4375000  -0.4375000), wk =   0.0468750
        k(   24) = (   0.0625000   0.4375000  -0.3125000), wk =   0.0468750
        k(   25) = (   0.0625000   0.4375000  -0.1875000), wk =   0.0468750
        k(   26) = (   0.0625000   0.4375000  -0.0625000), wk =   0.0468750
        k(   27) = (   0.0625000  -0.4375000  -0.4375000), wk =   0.0234375
        k(   28) = (   0.0625000  -0.4375000  -0.3125000), wk =   0.0468750
        k(   29) = (   0.0625000  -0.4375000  -0.1875000), wk =   0.0468750
        k(   30) = (   0.0625000  -0.3125000  -0.3125000), wk =   0.0234375
        k(   31) = (   0.0625000  -0.3125000  -0.1875000), wk =   0.0468750
        k(   32) = (   0.0625000  -0.1875000  -0.1875000), wk =   0.0234375
        k(   33) = (   0.1875000   0.1875000   0.1875000), wk =   0.0078125
        k(   34) = (   0.1875000   0.1875000   0.3125000), wk =   0.0234375
        k(   35) = (   0.1875000   0.1875000   0.4375000), wk =   0.0234375
        k(   36) = (   0.1875000   0.1875000  -0.4375000), wk =   0.0234375
        k(   37) = (   0.1875000   0.1875000  -0.3125000), wk =   0.0234375
        k(   38) = (   0.1875000   0.1875000  -0.1875000), wk =   0.0234375
        k(   39) = (   0.1875000   0.3125000   0.3125000), wk =   0.0234375
        k(   40) = (   0.1875000   0.3125000   0.4375000), wk =   0.0468750
        k(   41) = (   0.1875000   0.3125000  -0.4375000), wk =   0.0468750
        k(   42) = (   0.1875000   0.3125000  -0.3125000), wk =   0.0468750
        k(   43) = (   0.1875000   0.3125000  -0.1875000), wk =   0.0468750
        k(   44) = (   0.1875000   0.4375000   0.4375000), wk =   0.0234375
        k(   45) = (   0.1875000   0.4375000  -0.4375000), wk =   0.0468750
        k(   46) = (   0.1875000   0.4375000  -0.3125000), wk =   0.0468750
        k(   47) = (   0.1875000   0.4375000  -0.1875000), wk =   0.0468750
        k(   48) = (   0.1875000  -0.4375000  -0.4375000), wk =   0.0234375
        k(   49) = (   0.1875000  -0.4375000  -0.3125000), wk =   0.0468750
        k(   50) = (   0.1875000  -0.3125000  -0.3125000), wk =   0.0234375
        k(   51) = (   0.3125000   0.3125000   0.3125000), wk =   0.0078125
        k(   52) = (   0.3125000   0.3125000   0.4375000), wk =   0.0234375
        k(   53) = (   0.3125000   0.3125000  -0.4375000), wk =   0.0234375
        k(   54) = (   0.3125000   0.3125000  -0.3125000), wk =   0.0234375
        k(   55) = (   0.3125000   0.4375000   0.4375000), wk =   0.0234375
        k(   56) = (   0.3125000   0.4375000  -0.4375000), wk =   0.0468750
        k(   57) = (   0.3125000   0.4375000  -0.3125000), wk =   0.0468750
        k(   58) = (   0.3125000  -0.4375000  -0.4375000), wk =   0.0234375
        k(   59) = (   0.4375000   0.4375000   0.4375000), wk =   0.0078125
        k(   60) = (   0.4375000   0.4375000  -0.4375000), wk =   0.0234375

     Dense  grid:   126309 G-vectors     FFT dimensions: (  72,  72,  72)

     Dynamical RAM for                 wfc:       0.16 MB

     Dynamical RAM for     wfc (w. buffer):       9.80 MB

     Dynamical RAM for           str. fact:       0.16 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:       0.44 MB

     Dynamical RAM for                qrad:       1.58 MB

     Dynamical RAM for          rho,v,vnew:       1.19 MB

     Dynamical RAM for               rhoin:       0.40 MB

     Dynamical RAM for            rho*nmix:       2.57 MB

     Dynamical RAM for           G-vectors:       0.68 MB

     Dynamical RAM for          h,s,v(r/c):       0.01 MB

     Dynamical RAM for          <psi|beta>:       0.00 MB

     Dynamical RAM for                 psi:       0.64 MB

     Dynamical RAM for                hpsi:       0.64 MB

     Dynamical RAM for      wfcinit/wfcrot:       1.31 MB

     Estimated static dynamical RAM per process >      18.34 MB

     Estimated max dynamical RAM per process >      19.65 MB

     Estimated total dynamical RAM >     235.76 MB

     Initial potential from superposition of free atoms

     starting charge    7.99859, renormalised to    8.00000

     negative rho (up, down):  9.000E-05 0.000E+00
     Starting wfcs are   32 randomized atomic wfcs

     total cpu time spent up to now is        2.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.66E-06,  avg # of iterations =  3.0

     negative rho (up, down):  2.632E-06 0.000E+00

     total cpu time spent up to now is        5.2 secs

     total energy              =     -14.98184265 Ry
     Harris-Foulkes estimate   =     -14.98210445 Ry
     estimated scf accuracy    <       0.00104451 Ry

     iteration #  2     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.31E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.8 secs

     total energy              =     -14.98199440 Ry
     Harris-Foulkes estimate   =     -14.98193804 Ry
     estimated scf accuracy    <       0.00008566 Ry

     iteration #  3     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.07E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.4 secs

     total energy              =     -14.98202291 Ry
     Harris-Foulkes estimate   =     -14.98200827 Ry
     estimated scf accuracy    <       0.00000727 Ry

     iteration #  4     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  9.09E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.8 secs

     total energy              =     -14.98202412 Ry
     Harris-Foulkes estimate   =     -14.98202389 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  5     ecut=    30.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.14E-09,  avg # of iterations =  2.9

     total cpu time spent up to now is       11.6 secs

     End of self-consistent calculation

          k =-0.0625 0.0625 0.0625 ( 15794 PWs)   bands (ev):

   -10.3601 -10.3443  -3.6525  -3.6525  -3.6522  -3.5574  -3.5568  -3.5568

     occupation numbers 
     1.0000   1.0000   0.4608   0.4608   0.4471   0.0000   0.0000   0.0000

          k =-0.1875 0.1875-0.0625 ( 15850 PWs)   bands (ev):

   -10.3596 -10.3451  -3.6573  -3.6545  -3.6521  -3.5588  -3.5548  -3.5522

     occupation numbers 
     1.0000   1.0000   0.6555   0.5403   0.4432   0.0000   0.0000   0.0000

          k =-0.3125 0.3125-0.1875 ( 15811 PWs)   bands (ev):

   -10.3582 -10.3463  -3.6636  -3.6593  -3.6533  -3.5600  -3.5500  -3.5464

     occupation numbers 
     1.0000   1.0000   0.8526   0.7266   0.4909   0.0000   0.0000   0.0000

          k =-0.4375 0.4375-0.3125 ( 15792 PWs)   bands (ev):

   -10.3566 -10.3478  -3.6681  -3.6639  -3.6546  -3.5606  -3.5454  -3.5425

     occupation numbers 
     1.0000   1.0000   0.9359   0.8603   0.5461   0.0000   0.0000   0.0000

          k = 0.4375-0.4375 0.5625 ( 15798 PWs)   bands (ev):

   -10.3560 -10.3484  -3.6690  -3.6659  -3.6548  -3.5608  -3.5434  -3.5418

     occupation numbers 
     1.0000   1.0000   0.9461   0.9012   0.5556   0.0000   0.0000   0.0000

          k = 0.3125-0.3125 0.4375 ( 15809 PWs)   bands (ev):

   -10.3572 -10.3473  -3.6658  -3.6643  -3.6536  -3.5609  -3.5450  -3.5448

     occupation numbers 
     1.0000   1.0000   0.8992   0.8704   0.5036   0.0000   0.0000   0.0000

          k = 0.1875-0.1875 0.3125 ( 15814 PWs)   bands (ev):

   -10.3587 -10.3458  -3.6601  -3.6600  -3.6517  -3.5605  -3.5499  -3.5494

     occupation numbers 
     1.0000   1.0000   0.7545   0.7495   0.4277   0.0000   0.0000   0.0000

          k = 0.0625-0.0625 0.1875 ( 15839 PWs)   bands (ev):

   -10.3599 -10.3447  -3.6550  -3.6549  -3.6508  -3.5594  -3.5545  -3.5544

     occupation numbers 
     1.0000   1.0000   0.5617   0.5586   0.3904   0.0000   0.0000   0.0000

          k =-0.0625 0.3125 0.0625 ( 15839 PWs)   bands (ev):

   -10.3592 -10.3454  -3.6593  -3.6592  -3.6477  -3.5638  -3.5502  -3.5502

     occupation numbers 
     1.0000   1.0000   0.7265   0.7241   0.2748   0.0000   0.0000   0.0000

          k =-0.1875 0.4375-0.0625 ( 15822 PWs)   bands (ev):

   -10.3581 -10.3464  -3.6664  -3.6632  -3.6448  -3.5685  -3.5463  -3.5435

     occupation numbers 
     1.0000   1.0000   0.9105   0.8441   0.1836   0.0000   0.0000   0.0000

          k =-0.3125 0.5625-0.1875 ( 15814 PWs)   bands (ev):

   -10.3566 -10.3479  -3.6728  -3.6673  -3.6431  -3.5716  -3.5422  -3.5382

     occupation numbers 
     1.0000   1.0000   0.9779   0.9246   0.1408   0.0000   0.0000   0.0000

          k = 0.5625-0.3125 0.6875 ( 15771 PWs)   bands (ev):

   -10.3554 -10.3489  -3.6764  -3.6686  -3.6428  -3.5725  -3.5408  -3.5354

     occupation numbers 
     1.0000   1.0000   0.9913   0.9424   0.1336   0.0000   0.0000   0.0000

          k = 0.4375-0.1875 0.5625 ( 15794 PWs)   bands (ev):

   -10.3561 -10.3483  -3.6753  -3.6664  -3.6441  -3.5708  -3.5430  -3.5362

     occupation numbers 
     1.0000   1.0000   0.9884   0.9099   0.1641   0.0000   0.0000   0.0000

          k = 0.3125-0.0625 0.4375 ( 15818 PWs)   bands (ev):

   -10.3577 -10.3468  -3.6697  -3.6619  -3.6466  -3.5670  -3.5475  -3.5408

     occupation numbers 
     1.0000   1.0000   0.9545   0.8086   0.2362   0.0000   0.0000   0.0000

          k = 0.1875 0.0625 0.3125 ( 15823 PWs)   bands (ev):

   -10.3590 -10.3456  -3.6615  -3.6581  -3.6495  -3.5623  -3.5514  -3.5482

     occupation numbers 
     1.0000   1.0000   0.7966   0.6838   0.3400   0.0000   0.0000   0.0000

          k =-0.0625 0.5625 0.0625 ( 15803 PWs)   bands (ev):

   -10.3572 -10.3472  -3.6697  -3.6694  -3.6374  -3.5777  -3.5402  -3.5399

     occupation numbers 
     1.0000   1.0000   0.9545   0.9505   0.0472   0.0000   0.0000   0.0000

          k =-0.1875 0.6875-0.0625 ( 15788 PWs)   bands (ev):

   -10.3558 -10.3486  -3.6754  -3.6730  -3.6314  -3.5849  -3.5367  -3.5348

     occupation numbers 
     1.0000   1.0000   0.9888   0.9786   0.0107   0.0000   0.0000   0.0000

          k = 0.6875-0.1875 0.8125 ( 15788 PWs)   bands (ev):

   -10.3544 -10.3500  -3.6802  -3.6739  -3.6277  -3.5886  -3.5357  -3.5313

     occupation numbers 
     1.0000   1.0000   0.9973   0.9830   0.0037   0.0000   0.0000   0.0000

          k = 0.5625-0.0625 0.6875 ( 15796 PWs)   bands (ev):

   -10.3546 -10.3498  -3.6813  -3.6712  -3.6314  -3.5843  -3.5384  -3.5307

     occupation numbers 
     1.0000   1.0000   0.9981   0.9669   0.0108   0.0000   0.0000   0.0000

          k = 0.4375 0.0625 0.5625 ( 15795 PWs)   bands (ev):

   -10.3561 -10.3483  -3.6771  -3.6664  -3.6404  -3.5744  -3.5430  -3.5345

     occupation numbers 
     1.0000   1.0000   0.9929   0.9105   0.0875   0.0000   0.0000   0.0000

          k = 0.3125 0.1875 0.4375 ( 15826 PWs)   bands (ev):

   -10.3575 -10.3470  -3.6681  -3.6629  -3.6495  -3.5644  -3.5466  -3.5424

     occupation numbers 
     1.0000   1.0000   0.9354   0.8354   0.3374   0.0000   0.0000   0.0000

          k =-0.0625 0.8125 0.0625 ( 15783 PWs)   bands (ev):

   -10.3544 -10.3499  -3.6775  -3.6769  -3.6225  -3.5954  -3.5327  -3.5323

     occupation numbers 
     1.0000   1.0000   0.9937   0.9925   0.0006   0.0000   0.0000   0.0000

          k = 0.8125-0.0625 0.9375 ( 15789 PWs)   bands (ev):

   -10.3529 -10.3514  -3.6799  -3.6781  -3.6145  -3.6035  -3.5317  -3.5304

     occupation numbers 
     1.0000   1.0000   0.9970   0.9948   0.0000   0.0000   0.0000   0.0000

          k = 0.6875 0.0625 0.8125 ( 15796 PWs)   bands (ev):

   -10.3534 -10.3510  -3.6819  -3.6753  -3.6214  -3.5953  -3.5344  -3.5297

     occupation numbers 
     1.0000   1.0000   0.9984   0.9884   0.0004   0.0000   0.0000   0.0000

          k = 0.5625 0.1875 0.6875 ( 15793 PWs)   bands (ev):

   -10.3549 -10.3495  -3.6796  -3.6703  -3.6360  -3.5796  -3.5392  -3.5323

     occupation numbers 
     1.0000   1.0000   0.9967   0.9598   0.0345   0.0000   0.0000   0.0000

          k = 0.4375 0.3125 0.5625 ( 15791 PWs)   bands (ev):

   -10.3560 -10.3484  -3.6722  -3.6663  -3.6497  -3.5654  -3.5431  -3.5392

     occupation numbers 
     1.0000   1.0000   0.9739   0.9081   0.3475   0.0000   0.0000   0.0000

          k =-0.0625-0.9375 0.0625 ( 15792 PWs)   bands (ev):

   -10.3530 -10.3514  -3.6792  -3.6785  -3.6140  -3.6046  -3.5311  -3.5307

     occupation numbers 
     1.0000   1.0000   0.9962   0.9954   0.0000   0.0000   0.0000   0.0000

          k =-0.1875-0.8125-0.0625 ( 15786 PWs)   bands (ev):

   -10.3544 -10.3500  -3.6784  -3.6763  -3.6231  -3.5943  -3.5334  -3.5319

     occupation numbers 
     1.0000   1.0000   0.9952   0.9913   0.0008   0.0000   0.0000   0.0000

          k =-0.3125-0.6875-0.1875 ( 15788 PWs)   bands (ev):

   -10.3555 -10.3489  -3.6771  -3.6711  -3.6356  -3.5800  -3.5384  -3.5342

     occupation numbers 
     1.0000   1.0000   0.9929   0.9666   0.0315   0.0000   0.0000   0.0000

          k =-0.0625-0.6875 0.0625 ( 15780 PWs)   bands (ev):

   -10.3559 -10.3484  -3.6742  -3.6737  -3.6304  -3.5863  -3.5359  -3.5355

     occupation numbers 
     1.0000   1.0000   0.9845   0.9823   0.0083   0.0000   0.0000   0.0000

          k =-0.1875-0.5625-0.0625 ( 15816 PWs)   bands (ev):

   -10.3571 -10.3474  -3.6713  -3.6684  -3.6387  -3.5762  -3.5411  -3.5388

     occupation numbers 
     1.0000   1.0000   0.9680   0.9398   0.0619   0.0000   0.0000   0.0000

          k =-0.0625-0.4375 0.0625 ( 15824 PWs)   bands (ev):

   -10.3583 -10.3462  -3.6645  -3.6643  -3.6432  -3.5700  -3.5452  -3.5451

     occupation numbers 
     1.0000   1.0000   0.8745   0.8694   0.1429   0.0000   0.0000   0.0000

          k =-0.1875 0.1875 0.1875 ( 15827 PWs)   bands (ev):

   -10.3592 -10.3453  -3.6565  -3.6565  -3.6540  -3.5577  -3.5529  -3.5529

     occupation numbers 
     1.0000   1.0000   0.6212   0.6212   0.5227   0.0000   0.0000   0.0000

          k =-0.3125 0.3125 0.0625 ( 15824 PWs)   bands (ev):

   -10.3584 -10.3461  -3.6653  -3.6580  -3.6503  -3.5624  -3.5512  -3.5449

     occupation numbers 
     1.0000   1.0000   0.8897   0.6818   0.3708   0.0000   0.0000   0.0000

          k =-0.4375 0.4375-0.0625 ( 15799 PWs)   bands (ev):

   -10.3570 -10.3475  -3.6736  -3.6628  -3.6455  -3.5687  -3.5465  -3.5376

     occupation numbers 
     1.0000   1.0000   0.9816   0.8324   0.2030   0.0000   0.0000   0.0000

          k = 0.4375-0.4375 0.8125 ( 15799 PWs)   bands (ev):

   -10.3555 -10.3489  -3.6778  -3.6676  -3.6415  -3.5737  -3.5418  -3.5341

     occupation numbers 
     1.0000   1.0000   0.9942   0.9281   0.1072   0.0000   0.0000   0.0000

          k = 0.3125-0.3125 0.6875 ( 15794 PWs)   bands (ev):

   -10.3555 -10.3489  -3.6766  -3.6698  -3.6398  -3.5756  -3.5396  -3.5350

     occupation numbers 
     1.0000   1.0000   0.9919   0.9554   0.0773   0.0000   0.0000   0.0000

          k = 0.1875-0.1875 0.5625 ( 15816 PWs)   bands (ev):

   -10.3569 -10.3476  -3.6712  -3.6686  -3.6406  -3.5741  -3.5409  -3.5394

     occupation numbers 
     1.0000   1.0000   0.9674   0.9415   0.0901   0.0000   0.0000   0.0000

          k =-0.1875 0.4375 0.1875 ( 15829 PWs)   bands (ev):

   -10.3579 -10.3467  -3.6657  -3.6642  -3.6469  -3.5665  -3.5452  -3.5447

     occupation numbers 
     1.0000   1.0000   0.8973   0.8682   0.2462   0.0000   0.0000   0.0000

          k =-0.3125 0.5625 0.0625 ( 15817 PWs)   bands (ev):

   -10.3567 -10.3478  -3.6740  -3.6670  -3.6403  -3.5744  -3.5426  -3.5368

     occupation numbers 
     1.0000   1.0000   0.9836   0.9197   0.0851   0.0000   0.0000   0.0000

          k = 0.5625-0.3125 0.9375 ( 15791 PWs)   bands (ev):

   -10.3551 -10.3493  -3.6796  -3.6709  -3.6329  -3.5826  -3.5388  -3.5320

     occupation numbers 
     1.0000   1.0000   0.9967   0.9652   0.0163   0.0000   0.0000   0.0000

          k = 0.4375-0.1875 0.8125 ( 15783 PWs)   bands (ev):

   -10.3544 -10.3500  -3.6806  -3.6732  -3.6293  -3.5865  -3.5366  -3.5312

     occupation numbers 
     1.0000   1.0000   0.9976   0.9797   0.0060   0.0000   0.0000   0.0000

          k = 0.3125-0.0625 0.6875 ( 15796 PWs)   bands (ev):

   -10.3555 -10.3489  -3.6775  -3.6718  -3.6325  -3.5832  -3.5379  -3.5335

     occupation numbers 
     1.0000   1.0000   0.9937   0.9716   0.0147   0.0000   0.0000   0.0000

          k =-0.1875 0.6875 0.1875 ( 15801 PWs)   bands (ev):

   -10.3557 -10.3487  -3.6760  -3.6723  -3.6332  -3.5828  -3.5372  -3.5348

     occupation numbers 
     1.0000   1.0000   0.9903   0.9749   0.0174   0.0000   0.0000   0.0000

          k = 0.6875-0.1875 1.0625 ( 15776 PWs)   bands (ev):

   -10.3542 -10.3501  -3.6797  -3.6757  -3.6238  -3.5927  -3.5343  -3.5313

     occupation numbers 
     1.0000   1.0000   0.9968   0.9894   0.0010   0.0000   0.0000   0.0000

          k = 0.5625-0.0625 0.9375 ( 15800 PWs)   bands (ev):

   -10.3530 -10.3515  -3.6809  -3.6779  -3.6153  -3.6010  -3.5326  -3.5303

     occupation numbers 
     1.0000   1.0000   0.9978   0.9945   0.0000   0.0000   0.0000   0.0000

          k = 0.4375 0.0625 0.8125 ( 15787 PWs)   bands (ev):

   -10.3540 -10.3504  -3.6809  -3.6751  -3.6241  -3.5919  -3.5350  -3.5306

     occupation numbers 
     1.0000   1.0000   0.9978   0.9875   0.0011   0.0000   0.0000   0.0000

          k =-0.1875-1.0625 0.1875 ( 15792 PWs)   bands (ev):

   -10.3531 -10.3512  -3.6812  -3.6765  -3.6181  -3.5994  -3.5331  -3.5298

     occupation numbers 
     1.0000   1.0000   0.9980   0.9917   0.0001   0.0000   0.0000   0.0000

          k =-0.3125-0.9375 0.0625 ( 15783 PWs)   bands (ev):

   -10.3529 -10.3514  -3.6806  -3.6780  -3.6150  -3.6020  -3.5322  -3.5304

     occupation numbers 
     1.0000   1.0000   0.9976   0.9945   0.0000   0.0000   0.0000   0.0000

          k =-0.1875-0.8125 0.1875 ( 15790 PWs)   bands (ev):

   -10.3544 -10.3500  -3.6794  -3.6751  -3.6252  -3.5918  -3.5345  -3.5315

     occupation numbers 
     1.0000   1.0000   0.9965   0.9876   0.0016   0.0000   0.0000   0.0000

          k =-0.3125 0.3125 0.3125 ( 15838 PWs)   bands (ev):

   -10.3579 -10.3468  -3.6615  -3.6615  -3.6569  -3.5578  -3.5478  -3.5478

     occupation numbers 
     1.0000   1.0000   0.7983   0.7983   0.6395   0.0000   0.0000   0.0000

          k =-0.4375 0.4375 0.1875 ( 15802 PWs)   bands (ev):

   -10.3568 -10.3476  -3.6717  -3.6632  -3.6490  -3.5655  -3.5461  -3.5394

     occupation numbers 
     1.0000   1.0000   0.9707   0.8426   0.3199   0.0000   0.0000   0.0000

          k = 0.4375-0.4375 1.0625 ( 15801 PWs)   bands (ev):

   -10.3554 -10.3491  -3.6797  -3.6679  -3.6374  -3.5778  -3.5414  -3.5323

     occupation numbers 
     1.0000   1.0000   0.9968   0.9335   0.0476   0.0000   0.0000   0.0000

          k = 0.3125-0.3125 0.9375 ( 15800 PWs)   bands (ev):

   -10.3540 -10.3504  -3.6822  -3.6728  -3.6274  -3.5889  -3.5367  -3.5298

     occupation numbers 
     1.0000   1.0000   0.9986   0.9775   0.0033   0.0000   0.0000   0.0000

          k =-0.3125 0.5625 0.3125 ( 15803 PWs)   bands (ev):

   -10.3564 -10.3481  -3.6716  -3.6673  -3.6472  -3.5676  -3.5421  -3.5397

     occupation numbers 
     1.0000   1.0000   0.9700   0.9238   0.2557   0.0000   0.0000   0.0000

          k = 0.5625-0.3125 1.1875 ( 15783 PWs)   bands (ev):

   -10.3552 -10.3491  -3.6784  -3.6702  -3.6370  -3.5784  -3.5394  -3.5333

     occupation numbers 
     1.0000   1.0000   0.9952   0.9584   0.0429   0.0000   0.0000   0.0000

          k = 0.4375-0.1875 1.0625 ( 15795 PWs)   bands (ev):

   -10.3537 -10.3507  -3.6818  -3.6748  -3.6234  -3.5927  -3.5351  -3.5300

     occupation numbers 
     1.0000   1.0000   0.9983   0.9868   0.0009   0.0000   0.0000   0.0000

          k =-0.3125-1.1875 0.3125 ( 15783 PWs)   bands (ev):

   -10.3546 -10.3497  -3.6803  -3.6718  -3.6325  -3.5834  -3.5377  -3.5316

     occupation numbers 
     1.0000   1.0000   0.9973   0.9712   0.0146   0.0000   0.0000   0.0000

          k =-0.4375 0.4375 0.4375 ( 15805 PWs)   bands (ev):

   -10.3564 -10.3480  -3.6649  -3.6649  -3.6592  -3.5577  -3.5445  -3.5445

     occupation numbers 
     1.0000   1.0000   0.8812   0.8812   0.7221   0.0000   0.0000   0.0000

          k = 0.4375-0.4375 1.3125 ( 15775 PWs)   bands (ev):

   -10.3557 -10.3486  -3.6740  -3.6668  -3.6480  -3.5673  -3.5425  -3.5375

     occupation numbers 
     1.0000   1.0000   0.9836   0.9172   0.2833   0.0000   0.0000   0.0000

     the Fermi energy is    -3.6535 ev

!    total energy              =     -14.98202415 Ry
     Harris-Foulkes estimate   =     -14.98202418 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -10.90387503 Ry
     hartree contribution      =       5.91465958 Ry
     xc contribution           =      -3.91109471 Ry
     ewald contribution        =      -6.08121525 Ry
     smearing contrib. (-TS)   =      -0.00049875 Ry

     convergence has been achieved in   5 iterations

     Writing output data file SI.save/
 
     init_run     :      1.84s CPU      1.92s WALL (       1 calls)
     electrons    :      9.29s CPU      9.52s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      1.68s CPU      1.74s WALL (       1 calls)
     wfcinit:atom :      0.02s CPU      0.04s WALL (      60 calls)
     wfcinit:wfcr :      1.52s CPU      1.58s WALL (      60 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      7.83s CPU      8.03s WALL (       6 calls)
     sum_band     :      1.37s CPU      1.37s WALL (       6 calls)
     v_of_rho     :      0.08s CPU      0.10s WALL (       6 calls)
     v_h          :      0.00s CPU      0.01s WALL (       6 calls)
     v_xc         :      0.08s CPU      0.09s WALL (       6 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (       6 calls)

     Called by c_bands:
     init_us_2    :      0.40s CPU      0.37s WALL (     780 calls)
     cegterg      :      7.18s CPU      7.38s WALL (     360 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      7.50s CPU      7.68s WALL (    1198 calls)
     g_psi        :      0.03s CPU      0.06s WALL (     778 calls)
     cdiaghg      :      0.65s CPU      0.63s WALL (    1078 calls)
     cegterg:over :      0.18s CPU      0.19s WALL (     778 calls)
     cegterg:upda :      0.14s CPU      0.18s WALL (     778 calls)
     cegterg:last :      0.06s CPU      0.05s WALL (     360 calls)
     cdiaghg:chol :      0.09s CPU      0.07s WALL (    1078 calls)
     cdiaghg:inve :      0.01s CPU      0.02s WALL (    1078 calls)
     cdiaghg:para :      0.09s CPU      0.07s WALL (    2156 calls)

     Called by h_psi:
     h_psi:pot    :      7.44s CPU      7.61s WALL (    1198 calls)
     h_psi:calbec :      0.20s CPU      0.22s WALL (    1198 calls)
     vloc_psi     :      7.07s CPU      7.26s WALL (    1198 calls)
     add_vuspsi   :      0.15s CPU      0.12s WALL (    1198 calls)

     General routines
     calbec       :      0.20s CPU      0.22s WALL (    1198 calls)
     fft          :      0.06s CPU      0.06s WALL (      61 calls)
     ffts         :      0.00s CPU      0.00s WALL (       6 calls)
     fftw         :      7.22s CPU      7.39s WALL (   21606 calls)
 
     Parallel routines
     fft_scatt_xy :      0.80s CPU      0.91s WALL (   21673 calls)
     fft_scatt_yz :      2.26s CPU      2.21s WALL (   21673 calls)
 
     PWSCF        :    11.29s CPU        12.02s WALL

 
   This run was terminated on:   9:36:50  16May2019            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=