[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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