[Pw_forum] What does this Warning mean?
Sergey Lisenkov
proffess at yandex.ru
Tue Jan 18 17:07:30 CET 2005
Dear PWscf authors,
During the running Pwscf code in 'scf' mode I got:
G cutoff = 5968.0943 ( 482969 G-vectors) FFT grid: (110,110,110)
G cutoff = 596.8094 ( 15353 G-vectors) smooth grid: ( 36, 36, 36)
nbndx = 12 nbnd = 12 natomwfc = 13 npwx = 169
nelec = 15.00 nkb = 16 ngl = 1981
Initial potential from superposition of free atoms
starting charge = 10.15254
Starting wfc are atomic
total cpu time spent up to now is 20.05 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.5
total cpu time spent up to now is 95.02 secs
total energy = -55.92782716 ryd
estimated scf accuracy < 16.65186819 ryd
iteration # 2 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 156.23 secs
total energy = -59.03128801 ryd
estimated scf accuracy < 10.14471160 ryd
iteration # 3 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 6.3
Warning: ef = 2.668299 is above the highest band at k-point 1
e = -11.878486
Warning: ef = 2.668299 is above the highest band at k-point 10
e = 2.589987
Warning: ef = 2.668299 is above the highest band at k-point 23
e = 2.635689
Warning: ef = 2.668299 is above the highest band at k-point 56
e = 2.546470
Warning: ef = 2.668299 is above the highest band at k-point 67
e = 2.644554
Warning: ef = 2.668299 is above the highest band at k-point 91
e = 2.579273
Warning: ef = 2.668299 is above the highest band at k-point 100
e = 2.589547
Warning: ef = 2.668299 is above the highest band at k-point 112
e = -11.715461
Warning: ef = 2.668299 is above the highest band at k-point 119
e = 2.664653
Warning: ef = 2.668299 is above the highest band at k-point 182
e = 2.666824
Warning: ef = 2.668299 is above the highest band at k-point 189
e = 2.664125
Warning: ef = 2.668299 is above the highest band at k-point 203
e = 2.633594
Warning: ef = 2.668299 is above the highest band at k-point 221
e = 2.635561
Warning: ef = 2.668299 is above the highest band at k-point 223
e = 2.101902
Warning: ef = 2.668299 is above the highest band at k-point 228
e = 2.645337
Warning: ef = 2.668299 is above the highest band at k-point 273
e = 2.645939
Warning: ef = 2.668299 is above the highest band at k-point 278
e = 2.645728
Warning: ef = 2.668299 is above the highest band at k-point 340
e = 2.646680
Warning: ef = 2.668299 is above the highest band at k-point 450
e = 2.546861
Warning: ef = 2.668299 is above the highest band at k-point 495
e = 2.545161
total cpu time spent up to now is 265.98 secs
total energy = -53.22855045 ryd
estimated scf accuracy < 19.66337334 ryd
iteration # 4 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 327.05 secs
total energy = -57.41095265 ryd
estimated scf accuracy < 11.76060996 ryd
iteration # 5 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 5.5
Warning: ef = 4.990758 is above the highest band at k-point 2
e = 4.348699
Warning: ef = 4.990758 is above the highest band at k-point 4
e = 4.645252
Warning: ef = 4.990758 is above the highest band at k-point 5
e = 3.523536
Warning: ef = 4.990758 is above the highest band at k-point 7
e = 3.793870
Warning: ef = 4.990758 is above the highest band at k-point 10
e = 3.584382
Warning: ef = 4.990758 is above the highest band at k-point 11
e = 4.344094
Warning: ef = 4.990758 is above the highest band at k-point 13
e = 4.640205
Warning: ef = 4.990758 is above the highest band at k-point 15
e = 4.563077
Warning: ef = 4.990758 is above the highest band at k-point 22
e = 4.632623
Warning: ef = 4.990758 is above the highest band at k-point 23
e = 3.332681
Warning: ef = 4.990758 is above the highest band at k-point 26
e = 2.480836
Warning: ef = 4.990758 is above the highest band at k-point 28
e = 3.914068
Warning: ef = 4.990758 is above the highest band at k-point 30
e = 4.380705
Warning: ef = 4.990758 is above the highest band at k-point 31
e = 4.253727
Warning: ef = 4.990758 is above the highest band at k-point 36
e = 4.334297
Warning: ef = 4.990758 is above the highest band at k-point 40
e = 3.803948
Warning: ef = 4.990758 is above the highest band at k-point 41
e = 3.505703
Warning: ef = 4.990758 is above the highest band at k-point 42
e = 4.563137
Warning: ef = 4.990758 is above the highest band at k-point 50
e = 4.509532
Warning: ef = 4.990758 is above the highest band at k-point 53
e = 2.900859
Warning: ef = 4.990758 is above the highest band at k-point 54
e = 4.327751
Warning: ef = 4.990758 is above the highest band at k-point 60
e = 4.511502
Warning: ef = 4.990758 is above the highest band at k-point 61
e = 3.770851
Warning: ef = 4.990758 is above the highest band at k-point 68
e = 4.088278
Warning: ef = 4.990758 is above the highest band at k-point 69
e = 4.512722
Warning: ef = 4.990758 is above the highest band at k-point 70
e = 3.826035
Warning: ef = 4.990758 is above the highest band at k-point 73
e = 4.501143
Warning: ef = 4.990758 is above the highest band at k-point 77
e = 4.125461
Warning: ef = 4.990758 is above the highest band at k-point 80
e = 4.359677
Warning: ef = 4.990758 is above the highest band at k-point 87
e = 4.541489
Warning: ef = 4.990758 is above the highest band at k-point 89
e = 4.179105
Warning: ef = 4.990758 is above the highest band at k-point 91
e = 3.557223
Warning: ef = 4.990758 is above the highest band at k-point 93
e = 4.505934
Warning: ef = 4.990758 is above the highest band at k-point 94
e = 3.991636
Warning: ef = 4.990758 is above the highest band at k-point 95
e = 4.551496
Warning: ef = 4.990758 is above the highest band at k-point 96
e = 4.555987
Warning: ef = 4.990758 is above the highest band at k-point 97
e = 3.758515
Warning: ef = 4.990758 is above the highest band at k-point 98
e = 4.435589
Warning: ef = 4.990758 is above the highest band at k-point 100
e = 3.585849
Warning: ef = 4.990758 is above the highest band at k-point 101
e = 4.352243
Warning: ef = 4.990758 is above the highest band at k-point 103
e = 4.608753
Warning: ef = 4.990758 is above the highest band at k-point 105
e = 4.558951
Warning: ef = 4.990758 is above the highest band at k-point 112
e = 3.616757
Warning: ef = 4.990758 is above the highest band at k-point 113
e = 4.807841
Warning: ef = 4.990758 is above the highest band at k-point 114
e = 4.368321
Warning: ef = 4.990758 is above the highest band at k-point 119
e = 3.059697
Warning: ef = 4.990758 is above the highest band at k-point 120
e = 4.177385
Warning: ef = 4.990758 is above the highest band at k-point 121
e = 4.630094
Warning: ef = 4.990758 is above the highest band at k-point 124
e = 4.100206
Warning: ef = 4.990758 is above the highest band at k-point 125
e = 4.755708
Warning: ef = 4.990758 is above the highest band at k-point 132
e = 4.367083
Warning: ef = 4.990758 is above the highest band at k-point 138
e = 4.589160
Warning: ef = 4.990758 is above the highest band at k-point 140
e = 4.524483
Warning: ef = 4.990758 is above the highest band at k-point 141
e = 4.560280
Warning: ef = 4.990758 is above the highest band at k-point 147
e = 4.486499
Warning: ef = 4.990758 is above the highest band at k-point 158
e = 3.566316
Warning: ef = 4.990758 is above the highest band at k-point 165
e = 4.114459
Warning: ef = 4.990758 is above the highest band at k-point 174
e = 4.436390
Warning: ef = 4.990758 is above the highest band at k-point 176
e = 3.565529
Warning: ef = 4.990758 is above the highest band at k-point 178
e = 3.914561
Warning: ef = 4.990758 is above the highest band at k-point 182
e = 3.103608
Warning: ef = 4.990758 is above the highest band at k-point 189
e = 3.057276
Warning: ef = 4.990758 is above the highest band at k-point 192
e = 4.190736
Warning: ef = 4.990758 is above the highest band at k-point 194
e = 4.579598
Warning: ef = 4.990758 is above the highest band at k-point 203
e = 3.339068
Warning: ef = 4.990758 is above the highest band at k-point 206
e = 2.525744
Warning: ef = 4.990758 is above the highest band at k-point 208
e = 3.905615
Warning: ef = 4.990758 is above the highest band at k-point 210
e = 4.447743
Warning: ef = 4.990758 is above the highest band at k-point 211
e = 4.625411
Warning: ef = 4.990758 is above the highest band at k-point 212
e = 4.821874
Warning: ef = 4.990758 is above the highest band at k-point 214
e = 4.832893
Warning: ef = 4.990758 is above the highest band at k-point 221
e = 3.334254
Warning: ef = 4.990758 is above the highest band at k-point 228
e = 4.786835
Warning: ef = 4.990758 is above the highest band at k-point 234
e = 3.542047
Warning: ef = 4.990758 is above the highest band at k-point 235
e = 4.908107
Warning: ef = 4.990758 is above the highest band at k-point 240
e = 4.065238
Warning: ef = 4.990758 is above the highest band at k-point 244
e = 4.981450
Warning: ef = 4.990758 is above the highest band at k-point 249
e = 3.354305
Warning: ef = 4.990758 is above the highest band at k-point 251
e = 2.908743
Warning: ef = 4.990758 is above the highest band at k-point 269
e = 4.575111
Warning: ef = 4.990758 is above the highest band at k-point 271
e = 4.310701
Warning: ef = 4.990758 is above the highest band at k-point 273
e = 4.752608
Warning: ef = 4.990758 is above the highest band at k-point 278
e = 4.795360
Warning: ef = 4.990758 is above the highest band at k-point 280
e = 3.914408
Warning: ef = 4.990758 is above the highest band at k-point 283
e = 3.982038
Warning: ef = 4.990758 is above the highest band at k-point 285
e = 3.523137
Warning: ef = 4.990758 is above the highest band at k-point 287
e = 4.497810
Warning: ef = 4.990758 is above the highest band at k-point 291
e = 4.499664
Warning: ef = 4.990758 is above the highest band at k-point 294
e = 3.495217
Warning: ef = 4.990758 is above the highest band at k-point 298
e = 3.907187
Warning: ef = 4.990758 is above the highest band at k-point 301
e = 4.630206
Warning: ef = 4.990758 is above the highest band at k-point 310
e = 3.755982
Warning: ef = 4.990758 is above the highest band at k-point 312
e = 4.371856
Warning: ef = 4.990758 is above the highest band at k-point 313
e = 4.834306
Warning: ef = 4.990758 is above the highest band at k-point 318
e = 4.492283
Warning: ef = 4.990758 is above the highest band at k-point 320
e = 4.566001
Warning: ef = 4.990758 is above the highest band at k-point 322
e = 4.836030
Warning: ef = 4.990758 is above the highest band at k-point 324
e = 3.488652
Warning: ef = 4.990758 is above the highest band at k-point 330
e = 4.119939
Warning: ef = 4.990758 is above the highest band at k-point 333
e = 3.612537
Warning: ef = 4.990758 is above the highest band at k-point 343
e = 4.986803
Warning: ef = 4.990758 is above the highest band at k-point 350
e = 4.700499
Warning: ef = 4.990758 is above the highest band at k-point 351
e = 4.349886
Warning: ef = 4.990758 is above the highest band at k-point 358
e = 3.681373
Warning: ef = 4.990758 is above the highest band at k-point 359
e = 4.484086
Warning: ef = 4.990758 is above the highest band at k-point 372
e = 4.425934
Warning: ef = 4.990758 is above the highest band at k-point 386
e = 4.120083
Warning: ef = 4.990758 is above the highest band at k-point 391
e = 3.980938
Warning: ef = 4.990758 is above the highest band at k-point 392
e = 4.588095
Warning: ef = 4.990758 is above the highest band at k-point 393
e = 3.704087
Warning: ef = 4.990758 is above the highest band at k-point 394
e = 3.941873
Warning: ef = 4.990758 is above the highest band at k-point 395
e = 4.629183
Warning: ef = 4.990758 is above the highest band at k-point 400
e = 3.794474
Warning: ef = 4.990758 is above the highest band at k-point 401
e = 3.524190
Warning: ef = 4.990758 is above the highest band at k-point 402
e = 4.562366
Warning: ef = 4.990758 is above the highest band at k-point 410
e = 4.551045
Warning: ef = 4.990758 is above the highest band at k-point 411
e = 4.563536
Warning: ef = 4.990758 is above the highest band at k-point 417
e = 4.470234
Warning: ef = 4.990758 is above the highest band at k-point 429
e = 3.511017
Warning: ef = 4.990758 is above the highest band at k-point 433
e = 4.907938
Warning: ef = 4.990758 is above the highest band at k-point 439
e = 4.076273
Warning: ef = 4.990758 is above the highest band at k-point 440
e = 4.549461
Warning: ef = 4.990758 is above the highest band at k-point 446
e = 4.540638
Warning: ef = 4.990758 is above the highest band at k-point 456
e = 4.548058
Warning: ef = 4.990758 is above the highest band at k-point 462
e = 4.122047
Warning: ef = 4.990758 is above the highest band at k-point 480
e = 2.535020
Warning: ef = 4.990758 is above the highest band at k-point 483
e = 3.486898
Warning: ef = 4.990758 is above the highest band at k-point 491
e = 4.547603
Warning: ef = 4.990758 is above the highest band at k-point 494
e = 4.619116
Warning: ef = 4.990758 is above the highest band at k-point 498
e = 2.574825
total cpu time spent up to now is 425.07 secs
total energy = -40.78925825 ryd
estimated scf accuracy < 44.18893687 ryd
iteration # 6 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 486.41 secs
total energy = -41.01111029 ryd
estimated scf accuracy < 41.95961999 ryd
iteration # 7 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.2
Warning: ef = 4.772411 is above the highest band at k-point 89
e = 4.289172
Warning: ef = 4.772411 is above the highest band at k-point 120
e = 4.288374
Warning: ef = 4.772411 is above the highest band at k-point 125
e = 4.038287
Warning: ef = 4.772411 is above the highest band at k-point 152
e = 4.421035
Warning: ef = 4.772411 is above the highest band at k-point 192
e = 4.260827
Warning: ef = 4.772411 is above the highest band at k-point 228
e = 3.802643
Warning: ef = 4.772411 is above the highest band at k-point 273
e = 3.866343
Warning: ef = 4.772411 is above the highest band at k-point 278
e = 3.912648
Warning: ef = 4.772411 is above the highest band at k-point 394
e = 3.431338
Warning: ef = 4.772411 is above the highest band at k-point 447
e = 3.677490
Warning: ef = 4.772411 is above the highest band at k-point 470
e = 3.962008
Warning: ef = 4.772411 is above the highest band at k-point 497
e = 4.055702
total cpu time spent up to now is 550.89 secs
total energy = -40.05587397 ryd
estimated scf accuracy < 43.99482800 ryd
iteration # 8 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 6.1
Warning: ef = 3.394168 is above the highest band at k-point 48
e = 2.757053
Warning: ef = 3.394168 is above the highest band at k-point 69
e = 2.576922
Warning: ef = 3.394168 is above the highest band at k-point 140
e = 2.567262
Warning: ef = 3.394168 is above the highest band at k-point 167
e = 2.687444
Warning: ef = 3.394168 is above the highest band at k-point 225
e = 2.090560
Warning: ef = 3.394168 is above the highest band at k-point 229
e = 2.583570
Warning: ef = 3.394168 is above the highest band at k-point 243
e = 2.393694
Warning: ef = 3.394168 is above the highest band at k-point 245
e = 1.425823
Warning: ef = 3.394168 is above the highest band at k-point 263
e = 3.110467
Warning: ef = 3.394168 is above the highest band at k-point 278
e = 3.268476
Warning: ef = 3.394168 is above the highest band at k-point 306
e = 3.334409
Warning: ef = 3.394168 is above the highest band at k-point 315
e = 2.397357
Warning: ef = 3.394168 is above the highest band at k-point 337
e = 2.979715
Warning: ef = 3.394168 is above the highest band at k-point 339
e = 2.462875
Warning: ef = 3.394168 is above the highest band at k-point 364
e = 3.065503
Warning: ef = 3.394168 is above the highest band at k-point 367
e = 2.931786
Warning: ef = 3.394168 is above the highest band at k-point 423
e = 2.137939
Warning: ef = 3.394168 is above the highest band at k-point 425
e = 1.395595
Warning: ef = 3.394168 is above the highest band at k-point 443
e = 1.685875
total cpu time spent up to now is 659.15 secs
total energy = -51.58489386 ryd
estimated scf accuracy < 19.91060074 ryd
iteration # 9 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 720.68 secs
total energy = -51.23301401 ryd
estimated scf accuracy < 20.58241637 ryd
iteration # 10 ecut= 20.00 ryd beta=0.10
Conjugate-gradient style diagonalization
ethr = 1.00E-02, avg # of iterations = 3.1
....
Have I to pay attention to this message?
Regards,
Sergey
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