File: SiO2_NAO.std

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file content (1936 lines) | stat: -rw-r--r-- 100,031 bytes

The number of threads in each node for OpenMP parallelization is 1.


*******************************************************
*******************************************************
 Welcome to OpenMX   Ver. 3.7.33                           
 Copyright (C), 2002-2014, T. Ozaki                    
 OpenMX comes with ABSOLUTELY NO WARRANTY.             
 This is free software, and you are welcome to         
 redistribute it under the constitution of the GNU-GPL.
*******************************************************
*******************************************************

The fractional coordinate of b-axis for atom 55 was translated within the range (0 to 1).
The fractional coordinate of a-axis for atom 86 was translated within the range (0 to 1).
The fractional coordinate of a-axis for atom 121 was translated within the range (0 to 1).
The fractional coordinate of a-axis for atom 160 was translated within the range (0 to 1).
The fractional coordinate of b-axis for atom 181 was translated within the range (0 to 1).
The fractional coordinate of c-axis for atom 237 was translated within the range (0 to 1).
The fractional coordinate of a-axis for atom 334 was translated within the range (0 to 1).
The fractional coordinate of a-axis for atom 452 was translated within the range (0 to 1).
The fractional coordinate of c-axis for atom 482 was translated within the range (0 to 1).
Automatic determination of Kerker_factor:   3.217371886155
<Input_std>  NBO_Center 0 : 269 
<Input_std>  NBO_Center 1 : 304 
<Input_std>  NBO_Center 2 : 323 
<Input_std>  NBO_Center 3 : 541 
<Input_std>  NBO_Center 4 : 574 


<Input_std>  Your input file was normally read.
<Input_std>  The system includes 2 species and 648 atoms.

*******************************************************
                     PAO and VPS                       
*******************************************************

<SetPara_DFT>  PAOs of species Si were normally found.
<SetPara_DFT>  PAOs of species O were normally found.
<SetPara_DFT>  VPSs of species Si were normally found.
               Si_PBE13.vps is j-dependent.
               In case of scf.SpinOrbit.Coupling=off,
               j-dependent pseudo potentials are averaged by j-degeneracy,
               which corresponds to a scalar relativistic treatment.
<SetPara_DFT>  VPSs of species O were normally found.
               O_PBE13.vps is j-dependent.
               In case of scf.SpinOrbit.Coupling=off,
               j-dependent pseudo potentials are averaged by j-degeneracy,
               which corresponds to a scalar relativistic treatment.

*******************************************************
     Fourier transform of PAO and projectors of VNL    
*******************************************************

<FT_PAO>          Fourier transform of pseudo atomic orbitals
<FT_NLP>          Fourier transform of non-local projectors
<FT_ProExpn_VNA>  Fourier transform of VNA separable projectors
<FT_VNA>          Fourier transform of VNA potentials
<FT_ProductPAO>   Fourier transform of product of PAOs

*******************************************************
  Allocation of atoms to proccesors at MD_iter=    1     
*******************************************************

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 proc = 340  # of atoms=   1  estimated weight=         1.00000
 proc = 341  # of atoms=   1  estimated weight=         1.00000
 proc = 342  # of atoms=   1  estimated weight=         1.00000
 proc = 343  # of atoms=   1  estimated weight=         1.00000
 proc = 344  # of atoms=   1  estimated weight=         1.00000
 proc = 345  # of atoms=   1  estimated weight=         1.00000
 proc = 346  # of atoms=   1  estimated weight=         1.00000
 proc = 347  # of atoms=   1  estimated weight=         1.00000
 proc = 348  # of atoms=   1  estimated weight=         1.00000
 proc = 349  # of atoms=   1  estimated weight=         1.00000
 proc = 350  # of atoms=   1  estimated weight=         1.00000
 proc = 351  # of atoms=   1  estimated weight=         1.00000
 proc = 352  # of atoms=   1  estimated weight=         1.00000
 proc = 353  # of atoms=   1  estimated weight=         1.00000
 proc = 354  # of atoms=   1  estimated weight=         1.00000
 proc = 355  # of atoms=   1  estimated weight=         1.00000
 proc = 356  # of atoms=   1  estimated weight=         1.00000
 proc = 357  # of atoms=   1  estimated weight=         1.00000
 proc = 358  # of atoms=   1  estimated weight=         1.00000
 proc = 359  # of atoms=   1  estimated weight=         1.00000
 proc = 360  # of atoms=   1  estimated weight=         1.00000
 proc = 361  # of atoms=   1  estimated weight=         1.00000
 proc = 362  # of atoms=   1  estimated weight=         1.00000
 proc = 363  # of atoms=   1  estimated weight=         1.00000
 proc = 364  # of atoms=   1  estimated weight=         1.00000
 proc = 365  # of atoms=   1  estimated weight=         1.00000
 proc = 366  # of atoms=   1  estimated weight=         1.00000
 proc = 367  # of atoms=   1  estimated weight=         1.00000
 proc = 368  # of atoms=   1  estimated weight=         1.00000
 proc = 369  # of atoms=   1  estimated weight=         1.00000
 proc = 370  # of atoms=   1  estimated weight=         1.00000
 proc = 371  # of atoms=   1  estimated weight=         1.00000
 proc = 372  # of atoms=   1  estimated weight=         1.00000
 proc = 373  # of atoms=   1  estimated weight=         1.00000
 proc = 374  # of atoms=   1  estimated weight=         1.00000
 proc = 375  # of atoms=   1  estimated weight=         1.00000
 proc = 376  # of atoms=   1  estimated weight=         1.00000
 proc = 377  # of atoms=   1  estimated weight=         1.00000
 proc = 378  # of atoms=   1  estimated weight=         1.00000
 proc = 379  # of atoms=   1  estimated weight=         1.00000
 proc = 380  # of atoms=   1  estimated weight=         1.00000
 proc = 381  # of atoms=   1  estimated weight=         1.00000
 proc = 382  # of atoms=   1  estimated weight=         1.00000
 proc = 383  # of atoms=   1  estimated weight=         1.00000
 proc = 384  # of atoms=   1  estimated weight=         1.00000
 proc = 385  # of atoms=   1  estimated weight=         1.00000
 proc = 386  # of atoms=   1  estimated weight=         1.00000
 proc = 387  # of atoms=   1  estimated weight=         1.00000
 proc = 388  # of atoms=   1  estimated weight=         1.00000
 proc = 389  # of atoms=   1  estimated weight=         1.00000
 proc = 390  # of atoms=   1  estimated weight=         1.00000
 proc = 391  # of atoms=   1  estimated weight=         1.00000
 proc = 392  # of atoms=   1  estimated weight=         1.00000
 proc = 393  # of atoms=   1  estimated weight=         1.00000
 proc = 394  # of atoms=   1  estimated weight=         1.00000
 proc = 395  # of atoms=   1  estimated weight=         1.00000
 proc = 396  # of atoms=   1  estimated weight=         1.00000
 proc = 397  # of atoms=   1  estimated weight=         1.00000
 proc = 398  # of atoms=   1  estimated weight=         1.00000
 proc = 399  # of atoms=   1  estimated weight=         1.00000
 proc = 400  # of atoms=   1  estimated weight=         1.00000
 proc = 401  # of atoms=   1  estimated weight=         1.00000
 proc = 402  # of atoms=   1  estimated weight=         1.00000
 proc = 403  # of atoms=   1  estimated weight=         1.00000
 proc = 404  # of atoms=   1  estimated weight=         1.00000
 proc = 405  # of atoms=   1  estimated weight=         1.00000
 proc = 406  # of atoms=   1  estimated weight=         1.00000
 proc = 407  # of atoms=   1  estimated weight=         1.00000
 proc = 408  # of atoms=   1  estimated weight=         1.00000
 proc = 409  # of atoms=   1  estimated weight=         1.00000
 proc = 410  # of atoms=   1  estimated weight=         1.00000
 proc = 411  # of atoms=   1  estimated weight=         1.00000
 proc = 412  # of atoms=   1  estimated weight=         1.00000
 proc = 413  # of atoms=   1  estimated weight=         1.00000
 proc = 414  # of atoms=   1  estimated weight=         1.00000
 proc = 415  # of atoms=   1  estimated weight=         1.00000
 proc = 416  # of atoms=   1  estimated weight=         1.00000
 proc = 417  # of atoms=   1  estimated weight=         1.00000
 proc = 418  # of atoms=   1  estimated weight=         1.00000
 proc = 419  # of atoms=   1  estimated weight=         1.00000
 proc = 420  # of atoms=   1  estimated weight=         1.00000
 proc = 421  # of atoms=   1  estimated weight=         1.00000
 proc = 422  # of atoms=   1  estimated weight=         1.00000
 proc = 423  # of atoms=   1  estimated weight=         1.00000
 proc = 424  # of atoms=   1  estimated weight=         1.00000
 proc = 425  # of atoms=   1  estimated weight=         1.00000
 proc = 426  # of atoms=   1  estimated weight=         1.00000
 proc = 427  # of atoms=   1  estimated weight=         1.00000
 proc = 428  # of atoms=   1  estimated weight=         1.00000
 proc = 429  # of atoms=   1  estimated weight=         1.00000
 proc = 430  # of atoms=   1  estimated weight=         1.00000
 proc = 431  # of atoms=   1  estimated weight=         1.00000
 proc = 432  # of atoms=   1  estimated weight=         1.00000
 proc = 433  # of atoms=   1  estimated weight=         1.00000
 proc = 434  # of atoms=   1  estimated weight=         1.00000
 proc = 435  # of atoms=   1  estimated weight=         1.00000
 proc = 436  # of atoms=   1  estimated weight=         1.00000
 proc = 437  # of atoms=   1  estimated weight=         1.00000
 proc = 438  # of atoms=   1  estimated weight=         1.00000
 proc = 439  # of atoms=   1  estimated weight=         1.00000
 proc = 440  # of atoms=   1  estimated weight=         1.00000
 proc = 441  # of atoms=   1  estimated weight=         1.00000
 proc = 442  # of atoms=   1  estimated weight=         1.00000
 proc = 443  # of atoms=   1  estimated weight=         1.00000
 proc = 444  # of atoms=   1  estimated weight=         1.00000
 proc = 445  # of atoms=   1  estimated weight=         1.00000
 proc = 446  # of atoms=   1  estimated weight=         1.00000
 proc = 447  # of atoms=   1  estimated weight=         1.00000
 proc = 448  # of atoms=   1  estimated weight=         1.00000
 proc = 449  # of atoms=   1  estimated weight=         1.00000
 proc = 450  # of atoms=   1  estimated weight=         1.00000
 proc = 451  # of atoms=   1  estimated weight=         1.00000
 proc = 452  # of atoms=   1  estimated weight=         1.00000
 proc = 453  # of atoms=   1  estimated weight=         1.00000
 proc = 454  # of atoms=   1  estimated weight=         1.00000
 proc = 455  # of atoms=   1  estimated weight=         1.00000
 proc = 456  # of atoms=   1  estimated weight=         1.00000
 proc = 457  # of atoms=   1  estimated weight=         1.00000
 proc = 458  # of atoms=   1  estimated weight=         1.00000
 proc = 459  # of atoms=   1  estimated weight=         1.00000
 proc = 460  # of atoms=   1  estimated weight=         1.00000
 proc = 461  # of atoms=   1  estimated weight=         1.00000
 proc = 462  # of atoms=   1  estimated weight=         1.00000
 proc = 463  # of atoms=   1  estimated weight=         1.00000
 proc = 464  # of atoms=   1  estimated weight=         1.00000
 proc = 465  # of atoms=   1  estimated weight=         1.00000
 proc = 466  # of atoms=   1  estimated weight=         1.00000
 proc = 467  # of atoms=   1  estimated weight=         1.00000
 proc = 468  # of atoms=   1  estimated weight=         1.00000
 proc = 469  # of atoms=   1  estimated weight=         1.00000
 proc = 470  # of atoms=   1  estimated weight=         1.00000
 proc = 471  # of atoms=   1  estimated weight=         1.00000
 proc = 472  # of atoms=   1  estimated weight=         1.00000
 proc = 473  # of atoms=   1  estimated weight=         1.00000
 proc = 474  # of atoms=   1  estimated weight=         1.00000
 proc = 475  # of atoms=   1  estimated weight=         1.00000
 proc = 476  # of atoms=   1  estimated weight=         1.00000
 proc = 477  # of atoms=   1  estimated weight=         1.00000
 proc = 478  # of atoms=   1  estimated weight=         1.00000
 proc = 479  # of atoms=   1  estimated weight=         1.00000
 proc = 480  # of atoms=   1  estimated weight=         1.00000
 proc = 481  # of atoms=   1  estimated weight=         1.00000
 proc = 482  # of atoms=   1  estimated weight=         1.00000
 proc = 483  # of atoms=   1  estimated weight=         1.00000
 proc = 484  # of atoms=   1  estimated weight=         1.00000
 proc = 485  # of atoms=   1  estimated weight=         1.00000
 proc = 486  # of atoms=   1  estimated weight=         1.00000
 proc = 487  # of atoms=   1  estimated weight=         1.00000
 proc = 488  # of atoms=   1  estimated weight=         1.00000
 proc = 489  # of atoms=   1  estimated weight=         1.00000
 proc = 490  # of atoms=   1  estimated weight=         1.00000
 proc = 491  # of atoms=   1  estimated weight=         1.00000
 proc = 492  # of atoms=   1  estimated weight=         1.00000
 proc = 493  # of atoms=   1  estimated weight=         1.00000
 proc = 494  # of atoms=   1  estimated weight=         1.00000
 proc = 495  # of atoms=   1  estimated weight=         1.00000
 proc = 496  # of atoms=   1  estimated weight=         1.00000
 proc = 497  # of atoms=   1  estimated weight=         1.00000
 proc = 498  # of atoms=   1  estimated weight=         1.00000
 proc = 499  # of atoms=   1  estimated weight=         1.00000
 proc = 500  # of atoms=   1  estimated weight=         1.00000
 proc = 501  # of atoms=   1  estimated weight=         1.00000
 proc = 502  # of atoms=   1  estimated weight=         1.00000
 proc = 503  # of atoms=   1  estimated weight=         1.00000
 proc = 504  # of atoms=   1  estimated weight=         1.00000
 proc = 505  # of atoms=   1  estimated weight=         1.00000
 proc = 506  # of atoms=   1  estimated weight=         1.00000
 proc = 507  # of atoms=   1  estimated weight=         1.00000
 proc = 508  # of atoms=   1  estimated weight=         1.00000
 proc = 509  # of atoms=   1  estimated weight=         1.00000
 proc = 510  # of atoms=   1  estimated weight=         1.00000
 proc = 511  # of atoms=   1  estimated weight=         1.00000
 proc = 512  # of atoms=   1  estimated weight=         1.00000
 proc = 513  # of atoms=   1  estimated weight=         1.00000
 proc = 514  # of atoms=   1  estimated weight=         1.00000
 proc = 515  # of atoms=   1  estimated weight=         1.00000
 proc = 516  # of atoms=   1  estimated weight=         1.00000
 proc = 517  # of atoms=   1  estimated weight=         1.00000
 proc = 518  # of atoms=   1  estimated weight=         1.00000
 proc = 519  # of atoms=   1  estimated weight=         1.00000
 proc = 520  # of atoms=   1  estimated weight=         1.00000
 proc = 521  # of atoms=   1  estimated weight=         1.00000
 proc = 522  # of atoms=   1  estimated weight=         1.00000
 proc = 523  # of atoms=   1  estimated weight=         1.00000
 proc = 524  # of atoms=   1  estimated weight=         1.00000
 proc = 525  # of atoms=   1  estimated weight=         1.00000
 proc = 526  # of atoms=   1  estimated weight=         1.00000
 proc = 527  # of atoms=   1  estimated weight=         1.00000
 proc = 528  # of atoms=   1  estimated weight=         1.00000
 proc = 529  # of atoms=   1  estimated weight=         1.00000
 proc = 530  # of atoms=   1  estimated weight=         1.00000
 proc = 531  # of atoms=   1  estimated weight=         1.00000
 proc = 532  # of atoms=   1  estimated weight=         1.00000
 proc = 533  # of atoms=   1  estimated weight=         1.00000
 proc = 534  # of atoms=   1  estimated weight=         1.00000
 proc = 535  # of atoms=   1  estimated weight=         1.00000
 proc = 536  # of atoms=   1  estimated weight=         1.00000
 proc = 537  # of atoms=   1  estimated weight=         1.00000
 proc = 538  # of atoms=   1  estimated weight=         1.00000
 proc = 539  # of atoms=   1  estimated weight=         1.00000
 proc = 540  # of atoms=   1  estimated weight=         1.00000
 proc = 541  # of atoms=   1  estimated weight=         1.00000
 proc = 542  # of atoms=   1  estimated weight=         1.00000
 proc = 543  # of atoms=   1  estimated weight=         1.00000
 proc = 544  # of atoms=   1  estimated weight=         1.00000
 proc = 545  # of atoms=   1  estimated weight=         1.00000
 proc = 546  # of atoms=   1  estimated weight=         1.00000
 proc = 547  # of atoms=   1  estimated weight=         1.00000
 proc = 548  # of atoms=   1  estimated weight=         1.00000
 proc = 549  # of atoms=   1  estimated weight=         1.00000
 proc = 550  # of atoms=   1  estimated weight=         1.00000
 proc = 551  # of atoms=   1  estimated weight=         1.00000
 proc = 552  # of atoms=   1  estimated weight=         1.00000
 proc = 553  # of atoms=   1  estimated weight=         1.00000
 proc = 554  # of atoms=   1  estimated weight=         1.00000
 proc = 555  # of atoms=   1  estimated weight=         1.00000
 proc = 556  # of atoms=   1  estimated weight=         1.00000
 proc = 557  # of atoms=   1  estimated weight=         1.00000
 proc = 558  # of atoms=   1  estimated weight=         1.00000
 proc = 559  # of atoms=   1  estimated weight=         1.00000
 proc = 560  # of atoms=   1  estimated weight=         1.00000
 proc = 561  # of atoms=   1  estimated weight=         1.00000
 proc = 562  # of atoms=   1  estimated weight=         1.00000
 proc = 563  # of atoms=   1  estimated weight=         1.00000
 proc = 564  # of atoms=   1  estimated weight=         1.00000
 proc = 565  # of atoms=   1  estimated weight=         1.00000
 proc = 566  # of atoms=   1  estimated weight=         1.00000
 proc = 567  # of atoms=   1  estimated weight=         1.00000
 proc = 568  # of atoms=   1  estimated weight=         1.00000
 proc = 569  # of atoms=   1  estimated weight=         1.00000
 proc = 570  # of atoms=   1  estimated weight=         1.00000
 proc = 571  # of atoms=   1  estimated weight=         1.00000
 proc = 572  # of atoms=   1  estimated weight=         1.00000
 proc = 573  # of atoms=   1  estimated weight=         1.00000
 proc = 574  # of atoms=   1  estimated weight=         1.00000
 proc = 575  # of atoms=   1  estimated weight=         1.00000
 proc = 576  # of atoms=   1  estimated weight=         1.00000
 proc = 577  # of atoms=   1  estimated weight=         1.00000
 proc = 578  # of atoms=   1  estimated weight=         1.00000
 proc = 579  # of atoms=   1  estimated weight=         1.00000
 proc = 580  # of atoms=   1  estimated weight=         1.00000
 proc = 581  # of atoms=   1  estimated weight=         1.00000
 proc = 582  # of atoms=   1  estimated weight=         1.00000
 proc = 583  # of atoms=   1  estimated weight=         1.00000
 proc = 584  # of atoms=   1  estimated weight=         1.00000
 proc = 585  # of atoms=   1  estimated weight=         1.00000
 proc = 586  # of atoms=   1  estimated weight=         1.00000
 proc = 587  # of atoms=   1  estimated weight=         1.00000
 proc = 588  # of atoms=   1  estimated weight=         1.00000
 proc = 589  # of atoms=   1  estimated weight=         1.00000
 proc = 590  # of atoms=   1  estimated weight=         1.00000
 proc = 591  # of atoms=   1  estimated weight=         1.00000
 proc = 592  # of atoms=   1  estimated weight=         1.00000
 proc = 593  # of atoms=   1  estimated weight=         1.00000
 proc = 594  # of atoms=   1  estimated weight=         1.00000
 proc = 595  # of atoms=   1  estimated weight=         1.00000
 proc = 596  # of atoms=   1  estimated weight=         1.00000
 proc = 597  # of atoms=   1  estimated weight=         1.00000
 proc = 598  # of atoms=   1  estimated weight=         1.00000
 proc = 599  # of atoms=   1  estimated weight=         1.00000
 proc = 600  # of atoms=   1  estimated weight=         1.00000
 proc = 601  # of atoms=   1  estimated weight=         1.00000
 proc = 602  # of atoms=   1  estimated weight=         1.00000
 proc = 603  # of atoms=   1  estimated weight=         1.00000
 proc = 604  # of atoms=   1  estimated weight=         1.00000
 proc = 605  # of atoms=   1  estimated weight=         1.00000
 proc = 606  # of atoms=   1  estimated weight=         1.00000
 proc = 607  # of atoms=   1  estimated weight=         1.00000
 proc = 608  # of atoms=   1  estimated weight=         1.00000
 proc = 609  # of atoms=   1  estimated weight=         1.00000
 proc = 610  # of atoms=   1  estimated weight=         1.00000
 proc = 611  # of atoms=   1  estimated weight=         1.00000
 proc = 612  # of atoms=   1  estimated weight=         1.00000
 proc = 613  # of atoms=   1  estimated weight=         1.00000
 proc = 614  # of atoms=   1  estimated weight=         1.00000
 proc = 615  # of atoms=   1  estimated weight=         1.00000
 proc = 616  # of atoms=   1  estimated weight=         1.00000
 proc = 617  # of atoms=   1  estimated weight=         1.00000
 proc = 618  # of atoms=   1  estimated weight=         1.00000
 proc = 619  # of atoms=   1  estimated weight=         1.00000
 proc = 620  # of atoms=   1  estimated weight=         1.00000
 proc = 621  # of atoms=   1  estimated weight=         1.00000
 proc = 622  # of atoms=   1  estimated weight=         1.00000
 proc = 623  # of atoms=   1  estimated weight=         1.00000
 proc = 624  # of atoms=   1  estimated weight=         1.00000
 proc = 625  # of atoms=   1  estimated weight=         1.00000
 proc = 626  # of atoms=   1  estimated weight=         1.00000
 proc = 627  # of atoms=   1  estimated weight=         1.00000
 proc = 628  # of atoms=   1  estimated weight=         1.00000
 proc = 629  # of atoms=   1  estimated weight=         1.00000
 proc = 630  # of atoms=   1  estimated weight=         1.00000
 proc = 631  # of atoms=   1  estimated weight=         1.00000
 proc = 632  # of atoms=   1  estimated weight=         1.00000
 proc = 633  # of atoms=   1  estimated weight=         1.00000
 proc = 634  # of atoms=   1  estimated weight=         1.00000
 proc = 635  # of atoms=   1  estimated weight=         1.00000
 proc = 636  # of atoms=   1  estimated weight=         1.00000
 proc = 637  # of atoms=   1  estimated weight=         1.00000
 proc = 638  # of atoms=   1  estimated weight=         1.00000
 proc = 639  # of atoms=   1  estimated weight=         1.00000
 proc = 640  # of atoms=   1  estimated weight=         1.00000
 proc = 641  # of atoms=   1  estimated weight=         1.00000
 proc = 642  # of atoms=   1  estimated weight=         1.00000
 proc = 643  # of atoms=   1  estimated weight=         1.00000
 proc = 644  # of atoms=   1  estimated weight=         1.00000
 proc = 645  # of atoms=   1  estimated weight=         1.00000
 proc = 646  # of atoms=   1  estimated weight=         1.00000
 proc = 647  # of atoms=   1  estimated weight=         1.00000




*******************************************************
        Analysis of neighbors and setting of grids        
*******************************************************

TFNAN=   40290   Average FNAN=  62.17593
TSNAN=   22148   Average SNAN=  34.17901
<truncation> CpyCell= 1 ct_AN=   1 FNAN SNAN  95  16
<truncation> CpyCell= 1 ct_AN=   2 FNAN SNAN  92  16
<truncation> CpyCell= 1 ct_AN=   3 FNAN SNAN  85  18
<truncation> CpyCell= 1 ct_AN=   4 FNAN SNAN  92  19
<truncation> CpyCell= 1 ct_AN=   5 FNAN SNAN  85  22
<truncation> CpyCell= 1 ct_AN=   6 FNAN SNAN  86  20
<truncation> CpyCell= 1 ct_AN=   7 FNAN SNAN  91  19
<truncation> CpyCell= 1 ct_AN=   8 FNAN SNAN  89  15
<truncation> CpyCell= 1 ct_AN=   9 FNAN SNAN  49  42
<truncation> CpyCell= 1 ct_AN=  10 FNAN SNAN  54  39
<truncation> CpyCell= 1 ct_AN=  11 FNAN SNAN  54  39
<truncation> CpyCell= 1 ct_AN=  12 FNAN SNAN  50  41
<truncation> CpyCell= 1 ct_AN=  13 FNAN SNAN  52  42
<truncation> CpyCell= 1 ct_AN=  14 FNAN SNAN  54  47
<truncation> CpyCell= 1 ct_AN=  15 FNAN SNAN  52  42
<truncation> CpyCell= 1 ct_AN=  16 FNAN SNAN  54  43
<truncation> CpyCell= 1 ct_AN=  17 FNAN SNAN  55  44
<truncation> CpyCell= 1 ct_AN=  18 FNAN SNAN  56  49
<truncation> CpyCell= 1 ct_AN=  19 FNAN SNAN  61  37
<truncation> CpyCell= 1 ct_AN=  20 FNAN SNAN  55  45
     ..........
     ......

TFNAN=   40290   Average FNAN=  62.17593
TSNAN=   22148   Average SNAN=  34.17901
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN  95  16
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN  92  16
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN  85  18
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN  92  19
<truncation> CpyCell= 2 ct_AN=   5 FNAN SNAN  85  22
<truncation> CpyCell= 2 ct_AN=   6 FNAN SNAN  86  20
<truncation> CpyCell= 2 ct_AN=   7 FNAN SNAN  91  19
<truncation> CpyCell= 2 ct_AN=   8 FNAN SNAN  89  15
<truncation> CpyCell= 2 ct_AN=   9 FNAN SNAN  49  42
<truncation> CpyCell= 2 ct_AN=  10 FNAN SNAN  54  39
<truncation> CpyCell= 2 ct_AN=  11 FNAN SNAN  54  39
<truncation> CpyCell= 2 ct_AN=  12 FNAN SNAN  50  41
<truncation> CpyCell= 2 ct_AN=  13 FNAN SNAN  52  42
<truncation> CpyCell= 2 ct_AN=  14 FNAN SNAN  54  47
<truncation> CpyCell= 2 ct_AN=  15 FNAN SNAN  52  42
<truncation> CpyCell= 2 ct_AN=  16 FNAN SNAN  54  43
<truncation> CpyCell= 2 ct_AN=  17 FNAN SNAN  55  44
<truncation> CpyCell= 2 ct_AN=  18 FNAN SNAN  56  49
<truncation> CpyCell= 2 ct_AN=  19 FNAN SNAN  61  37
<truncation> CpyCell= 2 ct_AN=  20 FNAN SNAN  55  45
     ..........
     ......

TFNAN=   40290   Average FNAN=  62.17593
TSNAN=   22148   Average SNAN=  34.17901
<truncation> CpyCell= 2 ct_AN=   1 FNAN SNAN  95  16
<truncation> CpyCell= 2 ct_AN=   2 FNAN SNAN  92  16
<truncation> CpyCell= 2 ct_AN=   3 FNAN SNAN  85  18
<truncation> CpyCell= 2 ct_AN=   4 FNAN SNAN  92  19
<truncation> CpyCell= 2 ct_AN=   5 FNAN SNAN  85  22
<truncation> CpyCell= 2 ct_AN=   6 FNAN SNAN  86  20
<truncation> CpyCell= 2 ct_AN=   7 FNAN SNAN  91  19
<truncation> CpyCell= 2 ct_AN=   8 FNAN SNAN  89  15
<truncation> CpyCell= 2 ct_AN=   9 FNAN SNAN  49  42
<truncation> CpyCell= 2 ct_AN=  10 FNAN SNAN  54  39
<truncation> CpyCell= 2 ct_AN=  11 FNAN SNAN  54  39
<truncation> CpyCell= 2 ct_AN=  12 FNAN SNAN  50  41
<truncation> CpyCell= 2 ct_AN=  13 FNAN SNAN  52  42
<truncation> CpyCell= 2 ct_AN=  14 FNAN SNAN  54  47
<truncation> CpyCell= 2 ct_AN=  15 FNAN SNAN  52  42
<truncation> CpyCell= 2 ct_AN=  16 FNAN SNAN  54  43
<truncation> CpyCell= 2 ct_AN=  17 FNAN SNAN  55  44
<truncation> CpyCell= 2 ct_AN=  18 FNAN SNAN  56  49
<truncation> CpyCell= 2 ct_AN=  19 FNAN SNAN  61  37
<truncation> CpyCell= 2 ct_AN=  20 FNAN SNAN  55  45
     ..........
     ......

<Check_System> The system is bulk.
lattice vectors (bohr)
A  = 40.430687525646,  0.000000000000,  0.000000000000
B  =  0.000000000000, 40.430687525646,  0.000000000000
C  =  0.000000000000,  0.000000000000, 40.430687525646
reciprocal lattice vectors (bohr^-1)
RA =  0.155406343342,  0.000000000000,  0.000000000000
RB =  0.000000000000,  0.155406343342,  0.000000000000
RC =  0.000000000000,  0.000000000000,  0.155406343342
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =  66089.639021451338 (Bohr^3)
GridVol     =      0.005880162455 (Bohr^3)
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =  66089.639021451338 (Bohr^3)
GridVol     =      0.005880162455 (Bohr^3)
<UCell_Box> Info. of cutoff energy and num. of grids
lattice vectors (bohr)
A  = 40.430687525646,  0.000000000000,  0.000000000000
B  =  0.000000000000, 40.430687525646,  0.000000000000
C  =  0.000000000000,  0.000000000000, 40.430687525646
reciprocal lattice vectors (bohr^-1)
RA =  0.155406343342,  0.000000000000,  0.000000000000
RB =  0.000000000000,  0.155406343342,  0.000000000000
RC =  0.000000000000,  0.000000000000,  0.155406343342
Required cutoff energy (Ryd) for 3D-grids = 300.0000
    Used cutoff energy (Ryd) for 3D-grids = 302.9518, 302.9518, 302.9518
Num. of grids of a-, b-, and c-axes = 224, 224, 224
Grid_Origin  0.000000000000  0.000000000000  0.000000000000
Cell_Volume =  66089.639021451338 (Bohr^3)
GridVol     =      0.005880162455 (Bohr^3)
Cell vectors (bohr) of the grid cell (gtv)
  gtv_a =  0.180494140739,  0.000000000000,  0.000000000000
  gtv_b =  0.000000000000,  0.180494140739,  0.000000000000
  gtv_c =  0.000000000000,  0.000000000000,  0.180494140739
  |gtv_a| =  0.180494140739
  |gtv_b| =  0.180494140739
  |gtv_c| =  0.180494140739
Num. of grids overlapping with atom    1 = 244351
Num. of grids overlapping with atom    2 = 244376
Num. of grids overlapping with atom    3 = 244295
Num. of grids overlapping with atom    4 = 244325
Num. of grids overlapping with atom    5 = 244335
Num. of grids overlapping with atom    6 = 244384
Num. of grids overlapping with atom    7 = 244306
Num. of grids overlapping with atom    8 = 244295
Num. of grids overlapping with atom    9 = 89044
Num. of grids overlapping with atom   10 = 89053
Num. of grids overlapping with atom   11 = 89057
Num. of grids overlapping with atom   12 = 89055
Num. of grids overlapping with atom   13 = 89075
Num. of grids overlapping with atom   14 = 89088
Num. of grids overlapping with atom   15 = 89030
Num. of grids overlapping with atom   16 = 89064
Num. of grids overlapping with atom   17 = 89080
Num. of grids overlapping with atom   18 = 89032
Num. of grids overlapping with atom   19 = 89063
Num. of grids overlapping with atom   20 = 89064
     ..........
     ......


*******************************************************
             SCF calculation at MD = 1                
*******************************************************

<MD= 1>  Calculation of the overlap matrix
<MD= 1>  Calculation of the nonlocal matrix
<MD= 1>  Calculation of the VNA projector matrix

******************* MD= 1  SCF= 1 *******************
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   0.7018  0.7018 sum   1.4035
    2   Si  MulP   0.6648  0.6648 sum   1.3296
    3   Si  MulP   0.7001  0.7001 sum   1.4002
    4   Si  MulP   0.6936  0.6936 sum   1.3873
    5   Si  MulP   0.6760  0.6760 sum   1.3519
    6   Si  MulP   0.6692  0.6692 sum   1.3383
    7   Si  MulP   0.6869  0.6869 sum   1.3738
    8   Si  MulP   0.6756  0.6756 sum   1.3512
    9    O  MulP   3.6435  3.6435 sum   7.2869
   10    O  MulP   3.6820  3.6820 sum   7.3640
   11    O  MulP   3.6447  3.6447 sum   7.2894
   12    O  MulP   3.6418  3.6418 sum   7.2836
   13    O  MulP   3.6492  3.6492 sum   7.2984
   14    O  MulP   3.6524  3.6524 sum   7.3048
   15    O  MulP   3.6511  3.6511 sum   7.3022
   16    O  MulP   3.6466  3.6466 sum   7.2931
   17    O  MulP   3.6477  3.6477 sum   7.2955
   18    O  MulP   3.6618  3.6618 sum   7.3237
   19    O  MulP   3.6327  3.6327 sum   7.2653
   20    O  MulP   3.6576  3.6576 sum   7.3152
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.050000000000
<DFT>  Uele   =-1962.938035797232  dUele     =   1.000000000000
<DFT>  NormRD =    1.000000000000  Criterion =   0.000001000000

******************* MD= 1  SCF= 2 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   0.7538  0.7538 sum   1.5075
    2   Si  MulP   0.7204  0.7204 sum   1.4409
    3   Si  MulP   0.7549  0.7549 sum   1.5098
    4   Si  MulP   0.7523  0.7523 sum   1.5046
    5   Si  MulP   0.7326  0.7326 sum   1.4652
    6   Si  MulP   0.7263  0.7263 sum   1.4526
    7   Si  MulP   0.7415  0.7415 sum   1.4831
    8   Si  MulP   0.7293  0.7293 sum   1.4586
    9    O  MulP   3.6187  3.6187 sum   7.2374
   10    O  MulP   3.6540  3.6540 sum   7.3080
   11    O  MulP   3.6197  3.6197 sum   7.2394
   12    O  MulP   3.6161  3.6161 sum   7.2323
   13    O  MulP   3.6226  3.6226 sum   7.2453
   14    O  MulP   3.6256  3.6256 sum   7.2511
   15    O  MulP   3.6215  3.6215 sum   7.2431
   16    O  MulP   3.6189  3.6189 sum   7.2377
   17    O  MulP   3.6199  3.6199 sum   7.2398
   18    O  MulP   3.6360  3.6360 sum   7.2720
   19    O  MulP   3.6038  3.6038 sum   7.2076
   20    O  MulP   3.6304  3.6304 sum   7.2608
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.001000000000
<DFT>  Uele   =-1922.978431462516  dUele     =  39.959604334716
<DFT>  NormRD =   44.177222434152  Criterion =   0.000001000000

******************* MD= 1  SCF= 3 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   0.7547  0.7547 sum   1.5093
    2   Si  MulP   0.7213  0.7213 sum   1.4427
    3   Si  MulP   0.7558  0.7558 sum   1.5117
    4   Si  MulP   0.7533  0.7533 sum   1.5066
    5   Si  MulP   0.7336  0.7336 sum   1.4671
    6   Si  MulP   0.7273  0.7273 sum   1.4546
    7   Si  MulP   0.7425  0.7425 sum   1.4850
    8   Si  MulP   0.7302  0.7302 sum   1.4605
    9    O  MulP   3.6183  3.6183 sum   7.2366
   10    O  MulP   3.6535  3.6535 sum   7.3070
   11    O  MulP   3.6193  3.6193 sum   7.2386
   12    O  MulP   3.6157  3.6157 sum   7.2314
   13    O  MulP   3.6222  3.6222 sum   7.2444
   14    O  MulP   3.6251  3.6251 sum   7.2502
   15    O  MulP   3.6210  3.6210 sum   7.2421
   16    O  MulP   3.6184  3.6184 sum   7.2368
   17    O  MulP   3.6194  3.6194 sum   7.2388
   18    O  MulP   3.6356  3.6356 sum   7.2711
   19    O  MulP   3.6033  3.6033 sum   7.2066
   20    O  MulP   3.6299  3.6299 sum   7.2598
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.200000000000
<DFT>  Uele   =-1922.308573349504  dUele     =   0.669858113012
<DFT>  NormRD =   44.077124257611  Criterion =   0.000001000000

******************* MD= 1  SCF= 4 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   0.9445  0.9445 sum   1.8890
    2   Si  MulP   0.9119  0.9119 sum   1.8238
    3   Si  MulP   0.9541  0.9541 sum   1.9082
    4   Si  MulP   0.9642  0.9642 sum   1.9285
    5   Si  MulP   0.9416  0.9416 sum   1.8832
    6   Si  MulP   0.9346  0.9346 sum   1.8693
    7   Si  MulP   0.9410  0.9410 sum   1.8821
    8   Si  MulP   0.9246  0.9246 sum   1.8492
    9    O  MulP   3.5281  3.5281 sum   7.0562
   10    O  MulP   3.5506  3.5506 sum   7.1011
   11    O  MulP   3.5284  3.5284 sum   7.0568
   12    O  MulP   3.5230  3.5230 sum   7.0461
   13    O  MulP   3.5259  3.5259 sum   7.0518
   14    O  MulP   3.5279  3.5279 sum   7.0558
   15    O  MulP   3.5153  3.5153 sum   7.0305
   16    O  MulP   3.5182  3.5182 sum   7.0365
   17    O  MulP   3.5195  3.5195 sum   7.0390
   18    O  MulP   3.5415  3.5415 sum   7.0830
   19    O  MulP   3.5008  3.5008 sum   7.0015
   20    O  MulP   3.5287  3.5287 sum   7.0575
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.200000000000
<DFT>  Uele   =-1792.204878838626  dUele     = 130.103694510878
<DFT>  NormRD =   24.399866289631  Criterion =   0.000001000000

******************* MD= 1  SCF= 5 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.0582  1.0582 sum   2.1164
    2   Si  MulP   1.0270  1.0270 sum   2.0540
    3   Si  MulP   1.0716  1.0716 sum   2.1431
    4   Si  MulP   1.0898  1.0898 sum   2.1796
    5   Si  MulP   1.0660  1.0660 sum   2.1320
    6   Si  MulP   1.0587  1.0587 sum   2.1173
    7   Si  MulP   1.0594  1.0594 sum   2.1187
    8   Si  MulP   1.0421  1.0421 sum   2.0843
    9    O  MulP   3.4739  3.4739 sum   6.9478
   10    O  MulP   3.4906  3.4906 sum   6.9812
   11    O  MulP   3.4744  3.4744 sum   6.9487
   12    O  MulP   3.4667  3.4667 sum   6.9333
   13    O  MulP   3.4677  3.4677 sum   6.9354
   14    O  MulP   3.4683  3.4683 sum   6.9365
   15    O  MulP   3.4516  3.4516 sum   6.9031
   16    O  MulP   3.4588  3.4588 sum   6.9176
   17    O  MulP   3.4595  3.4595 sum   6.9190
   18    O  MulP   3.4850  3.4850 sum   6.9701
   19    O  MulP   3.4395  3.4395 sum   6.8790
   20    O  MulP   3.4709  3.4709 sum   6.9418
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.200000000000
<DFT>  Uele   =-1736.594443859916  dUele     =  55.610434978711
<DFT>  NormRD =   14.835914107070  Criterion =   0.000001000000

******************* MD= 1  SCF= 6 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.1233  1.1233 sum   2.2465
    2   Si  MulP   1.0946  1.0946 sum   2.1893
    3   Si  MulP   1.1379  1.1379 sum   2.2758
    4   Si  MulP   1.1618  1.1618 sum   2.3236
    5   Si  MulP   1.1363  1.1363 sum   2.2725
    6   Si  MulP   1.1295  1.1295 sum   2.2591
    7   Si  MulP   1.1268  1.1268 sum   2.2535
    8   Si  MulP   1.1096  1.1096 sum   2.2193
    9    O  MulP   3.4427  3.4427 sum   6.8853
   10    O  MulP   3.4578  3.4578 sum   6.9156
   11    O  MulP   3.4435  3.4435 sum   6.8870
   12    O  MulP   3.4341  3.4341 sum   6.8682
   13    O  MulP   3.4345  3.4345 sum   6.8689
   14    O  MulP   3.4333  3.4333 sum   6.8666
   15    O  MulP   3.4150  3.4150 sum   6.8299
   16    O  MulP   3.4253  3.4253 sum   6.8505
   17    O  MulP   3.4252  3.4252 sum   6.8504
   18    O  MulP   3.4526  3.4526 sum   6.9053
   19    O  MulP   3.4046  3.4046 sum   6.8091
   20    O  MulP   3.4396  3.4396 sum   6.8793
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.200000000000
<DFT>  Uele   =-1716.539247906818  dUele     =  20.055195953098
<DFT>  NormRD =   10.298408442350  Criterion =   0.000001000000

******************* MD= 1  SCF= 7 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.1608  1.1608 sum   2.3216
    2   Si  MulP   1.1339  1.1339 sum   2.2678
    3   Si  MulP   1.1756  1.1756 sum   2.3511
    4   Si  MulP   1.2032  1.2032 sum   2.4063
    5   Si  MulP   1.1759  1.1759 sum   2.3518
    6   Si  MulP   1.1703  1.1703 sum   2.3406
    7   Si  MulP   1.1654  1.1654 sum   2.3309
    8   Si  MulP   1.1484  1.1484 sum   2.2967
    9    O  MulP   3.4247  3.4247 sum   6.8494
   10    O  MulP   3.4396  3.4396 sum   6.8793
   11    O  MulP   3.4259  3.4259 sum   6.8517
   12    O  MulP   3.4155  3.4155 sum   6.8309
   13    O  MulP   3.4157  3.4157 sum   6.8314
   14    O  MulP   3.4130  3.4130 sum   6.8259
   15    O  MulP   3.3937  3.3937 sum   6.7875
   16    O  MulP   3.4063  3.4063 sum   6.8127
   17    O  MulP   3.4055  3.4055 sum   6.8111
   18    O  MulP   3.4340  3.4340 sum   6.8680
   19    O  MulP   3.3845  3.3845 sum   6.7690
   20    O  MulP   3.4226  3.4226 sum   6.8452
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.200000000000
<DFT>  Uele   =-1712.430405955965  dUele     =   4.108841950853
<DFT>  NormRD =    7.837732705829  Criterion =   0.000001000000

******************* MD= 1  SCF= 8 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.1832  1.1832 sum   2.3664
    2   Si  MulP   1.1574  1.1574 sum   2.3148
    3   Si  MulP   1.1977  1.1977 sum   2.3954
    4   Si  MulP   1.2276  1.2276 sum   2.4553
    5   Si  MulP   1.1990  1.1990 sum   2.3980
    6   Si  MulP   1.1945  1.1945 sum   2.3889
    7   Si  MulP   1.1884  1.1884 sum   2.3769
    8   Si  MulP   1.1711  1.1711 sum   2.3423
    9    O  MulP   3.4141  3.4141 sum   6.8282
   10    O  MulP   3.4291  3.4291 sum   6.8583
   11    O  MulP   3.4155  3.4155 sum   6.8310
   12    O  MulP   3.4045  3.4045 sum   6.8090
   13    O  MulP   3.4048  3.4048 sum   6.8097
   14    O  MulP   3.4009  3.4009 sum   6.8017
   15    O  MulP   3.3810  3.3810 sum   6.7620
   16    O  MulP   3.3953  3.3953 sum   6.7906
   17    O  MulP   3.3938  3.3938 sum   6.7877
   18    O  MulP   3.4230  3.4230 sum   6.8460
   19    O  MulP   3.3726  3.3726 sum   6.7453
   20    O  MulP   3.4128  3.4128 sum   6.8257
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.200000000000
<DFT>  Uele   =-1714.894148803916  dUele     =   2.463742847950
<DFT>  NormRD =    6.198501700090  Criterion =   0.000001000000

******************* MD= 1  SCF= 9 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.1973  1.1973 sum   2.3945
    2   Si  MulP   1.1722  1.1722 sum   2.3444
    3   Si  MulP   1.2113  1.2113 sum   2.4227
    4   Si  MulP   1.2427  1.2427 sum   2.4855
    5   Si  MulP   1.2131  1.2131 sum   2.4262
    6   Si  MulP   1.2095  1.2095 sum   2.4189
    7   Si  MulP   1.2028  1.2028 sum   2.4056
    8   Si  MulP   1.1851  1.1851 sum   2.3701
    9    O  MulP   3.4076  3.4076 sum   6.8152
   10    O  MulP   3.4227  3.4227 sum   6.8455
   11    O  MulP   3.4092  3.4092 sum   6.8183
   12    O  MulP   3.3978  3.3978 sum   6.7956
   13    O  MulP   3.3983  3.3983 sum   6.7966
   14    O  MulP   3.3934  3.3934 sum   6.7868
   15    O  MulP   3.3729  3.3729 sum   6.7459
   16    O  MulP   3.3886  3.3886 sum   6.7772
   17    O  MulP   3.3866  3.3866 sum   6.7731
   18    O  MulP   3.4162  3.4162 sum   6.8323
   19    O  MulP   3.3652  3.3652 sum   6.7305
   20    O  MulP   3.4069  3.4069 sum   6.8138
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.200000000000
<DFT>  Uele   =-1719.605433927109  dUele     =   4.711285123193
<DFT>  NormRD =    4.954461040889  Criterion =   0.000001000000

******************* MD= 1  SCF=10 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2066  1.2066 sum   2.4131
    2   Si  MulP   1.1820  1.1820 sum   2.3640
    3   Si  MulP   1.2202  1.2202 sum   2.4405
    4   Si  MulP   1.2525  1.2525 sum   2.5050
    5   Si  MulP   1.2222  1.2222 sum   2.4443
    6   Si  MulP   1.2193  1.2193 sum   2.4385
    7   Si  MulP   1.2122  1.2122 sum   2.4244
    8   Si  MulP   1.1940  1.1940 sum   2.3880
    9    O  MulP   3.4034  3.4034 sum   6.8068
   10    O  MulP   3.4186  3.4186 sum   6.8372
   11    O  MulP   3.4051  3.4051 sum   6.8102
   12    O  MulP   3.3935  3.3935 sum   6.7869
   13    O  MulP   3.3941  3.3941 sum   6.7883
   14    O  MulP   3.3886  3.3886 sum   6.7772
   15    O  MulP   3.3676  3.3676 sum   6.7352
   16    O  MulP   3.3843  3.3843 sum   6.7686
   17    O  MulP   3.3818  3.3818 sum   6.7636
   18    O  MulP   3.4117  3.4117 sum   6.8235
   19    O  MulP   3.3604  3.3604 sum   6.7208
   20    O  MulP   3.4031  3.4031 sum   6.8062
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.200000000000
<DFT>  Uele   =-1724.660118388363  dUele     =   5.054684461254
<DFT>  NormRD =    3.964564856898  Criterion =   0.000001000000

******************* MD= 1  SCF=11 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2130  1.2130 sum   2.4260
    2   Si  MulP   1.1888  1.1888 sum   2.3776
    3   Si  MulP   1.2263  1.2263 sum   2.4526
    4   Si  MulP   1.2591  1.2591 sum   2.5182
    5   Si  MulP   1.2283  1.2283 sum   2.4567
    6   Si  MulP   1.2259  1.2259 sum   2.4519
    7   Si  MulP   1.2187  1.2187 sum   2.4374
    8   Si  MulP   1.2001  1.2001 sum   2.4001
    9    O  MulP   3.4006  3.4006 sum   6.8011
   10    O  MulP   3.4158  3.4158 sum   6.8316
   11    O  MulP   3.4023  3.4023 sum   6.8047
   12    O  MulP   3.3905  3.3905 sum   6.7811
   13    O  MulP   3.3914  3.3914 sum   6.7827
   14    O  MulP   3.3854  3.3854 sum   6.7708
   15    O  MulP   3.3639  3.3639 sum   6.7278
   16    O  MulP   3.3814  3.3814 sum   6.7628
   17    O  MulP   3.3785  3.3785 sum   6.7570
   18    O  MulP   3.4087  3.4087 sum   6.8175
   19    O  MulP   3.3571  3.3571 sum   6.7141
   20    O  MulP   3.4006  3.4006 sum   6.8011
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.200000000000
<DFT>  Uele   =-1729.292216421421  dUele     =   4.632098033058
<DFT>  NormRD =    3.168909327906  Criterion =   0.000001000000

******************* MD= 1  SCF=12 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2176  1.2176 sum   2.4353
    2   Si  MulP   1.1936  1.1936 sum   2.3873
    3   Si  MulP   1.2307  1.2307 sum   2.4613
    4   Si  MulP   1.2637  1.2637 sum   2.5275
    5   Si  MulP   1.2327  1.2327 sum   2.4654
    6   Si  MulP   1.2307  1.2307 sum   2.4613
    7   Si  MulP   1.2234  1.2234 sum   2.4467
    8   Si  MulP   1.2043  1.2043 sum   2.4086
    9    O  MulP   3.3986  3.3986 sum   6.7971
   10    O  MulP   3.4138  3.4138 sum   6.8277
   11    O  MulP   3.4004  3.4004 sum   6.8008
   12    O  MulP   3.3884  3.3884 sum   6.7769
   13    O  MulP   3.3894  3.3894 sum   6.7788
   14    O  MulP   3.3831  3.3831 sum   6.7662
   15    O  MulP   3.3612  3.3612 sum   6.7225
   16    O  MulP   3.3794  3.3794 sum   6.7587
   17    O  MulP   3.3761  3.3761 sum   6.7523
   18    O  MulP   3.4066  3.4066 sum   6.8132
   19    O  MulP   3.3547  3.3547 sum   6.7094
   20    O  MulP   3.3988  3.3988 sum   6.7975
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1733.255696184566  dUele     =   3.963479763146
<DFT>  NormRD =    2.530064713155  Criterion =   0.000001000000

******************* MD= 1  SCF=13 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2326  1.2326 sum   2.4652
    2   Si  MulP   1.2090  1.2090 sum   2.4180
    3   Si  MulP   1.2445  1.2445 sum   2.4890
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2460  1.2460 sum   2.4921
    6   Si  MulP   1.2452  1.2452 sum   2.4905
    7   Si  MulP   1.2380  1.2380 sum   2.4760
    8   Si  MulP   1.2174  1.2174 sum   2.4348
    9    O  MulP   3.3923  3.3923 sum   6.7847
   10    O  MulP   3.4077  3.4077 sum   6.8154
   11    O  MulP   3.3945  3.3945 sum   6.7890
   12    O  MulP   3.3820  3.3820 sum   6.7640
   13    O  MulP   3.3836  3.3836 sum   6.7672
   14    O  MulP   3.3763  3.3763 sum   6.7526
   15    O  MulP   3.3528  3.3528 sum   6.7055
   16    O  MulP   3.3733  3.3733 sum   6.7466
   17    O  MulP   3.3687  3.3687 sum   6.7374
   18    O  MulP   3.4000  3.4000 sum   6.8001
   19    O  MulP   3.3474  3.3474 sum   6.6947
   20    O  MulP   3.3933  3.3933 sum   6.7867
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1750.097370585642  dUele     =  16.841674401075
<DFT>  NormRD =    0.192424577248  Criterion =   0.000001000000

******************* MD= 1  SCF=14 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2332  1.2332 sum   2.4664
    2   Si  MulP   1.2089  1.2089 sum   2.4179
    3   Si  MulP   1.2453  1.2453 sum   2.4906
    4   Si  MulP   1.2779  1.2779 sum   2.5558
    5   Si  MulP   1.2466  1.2466 sum   2.4932
    6   Si  MulP   1.2457  1.2457 sum   2.4913
    7   Si  MulP   1.2386  1.2386 sum   2.4771
    8   Si  MulP   1.2181  1.2181 sum   2.4362
    9    O  MulP   3.3918  3.3918 sum   6.7837
   10    O  MulP   3.4074  3.4074 sum   6.8148
   11    O  MulP   3.3943  3.3943 sum   6.7886
   12    O  MulP   3.3816  3.3816 sum   6.7633
   13    O  MulP   3.3835  3.3835 sum   6.7670
   14    O  MulP   3.3759  3.3759 sum   6.7519
   15    O  MulP   3.3524  3.3524 sum   6.7049
   16    O  MulP   3.3733  3.3733 sum   6.7465
   17    O  MulP   3.3687  3.3687 sum   6.7373
   18    O  MulP   3.3999  3.3999 sum   6.7997
   19    O  MulP   3.3472  3.3472 sum   6.6944
   20    O  MulP   3.3933  3.3933 sum   6.7865
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.335498915038  dUele     =   0.761871670603
<DFT>  NormRD =    0.080895107977  Criterion =   0.000001000000

******************* MD= 1  SCF=15 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2091  1.2091 sum   2.4182
    3   Si  MulP   1.2449  1.2449 sum   2.4899
    4   Si  MulP   1.2775  1.2775 sum   2.5550
    5   Si  MulP   1.2462  1.2462 sum   2.4924
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4763
    8   Si  MulP   1.2176  1.2176 sum   2.4352
    9    O  MulP   3.3922  3.3922 sum   6.7843
   10    O  MulP   3.4078  3.4078 sum   6.8156
   11    O  MulP   3.3944  3.3944 sum   6.7887
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3834  3.3834 sum   6.7669
   14    O  MulP   3.3763  3.3763 sum   6.7525
   15    O  MulP   3.3526  3.3526 sum   6.7053
   16    O  MulP   3.3731  3.3731 sum   6.7462
   17    O  MulP   3.3686  3.3686 sum   6.7371
   18    O  MulP   3.3999  3.3999 sum   6.7998
   19    O  MulP   3.3472  3.3472 sum   6.6945
   20    O  MulP   3.3931  3.3931 sum   6.7861
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.551224090510  dUele     =   0.215725175472
<DFT>  NormRD =    0.026797342244  Criterion =   0.000001000000

******************* MD= 1  SCF=16 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2328  1.2328 sum   2.4657
    2   Si  MulP   1.2088  1.2088 sum   2.4176
    3   Si  MulP   1.2449  1.2449 sum   2.4897
    4   Si  MulP   1.2774  1.2774 sum   2.5548
    5   Si  MulP   1.2462  1.2462 sum   2.4924
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4763
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3921  3.3921 sum   6.7842
   10    O  MulP   3.4076  3.4076 sum   6.8153
   11    O  MulP   3.3944  3.3944 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3837  3.3837 sum   6.7673
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7468
   17    O  MulP   3.3688  3.3688 sum   6.7376
   18    O  MulP   3.4000  3.4000 sum   6.8000
   19    O  MulP   3.3473  3.3473 sum   6.6947
   20    O  MulP   3.3934  3.3934 sum   6.7869
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.582319377344  dUele     =   0.031095286834
<DFT>  NormRD =    0.006446474704  Criterion =   0.000001000000

******************* MD= 1  SCF=17 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2088  1.2088 sum   2.4176
    3   Si  MulP   1.2449  1.2449 sum   2.4898
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2462  1.2462 sum   2.4925
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4764
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3920  3.3920 sum   6.7841
   10    O  MulP   3.4076  3.4076 sum   6.8153
   11    O  MulP   3.3945  3.3945 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3836  3.3836 sum   6.7673
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7468
   17    O  MulP   3.3688  3.3688 sum   6.7375
   18    O  MulP   3.4000  3.4000 sum   6.8001
   19    O  MulP   3.3473  3.3473 sum   6.6946
   20    O  MulP   3.3932  3.3932 sum   6.7865
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.601274858691  dUele     =   0.018955481347
<DFT>  NormRD =    0.005113311592  Criterion =   0.000001000000

******************* MD= 1  SCF=18 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2087  1.2087 sum   2.4175
    3   Si  MulP   1.2449  1.2449 sum   2.4898
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2462  1.2462 sum   2.4924
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4764
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3921  3.3921 sum   6.7841
   10    O  MulP   3.4077  3.4077 sum   6.8153
   11    O  MulP   3.3944  3.3944 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3836  3.3836 sum   6.7672
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7467
   17    O  MulP   3.3688  3.3688 sum   6.7375
   18    O  MulP   3.4000  3.4000 sum   6.8000
   19    O  MulP   3.3473  3.3473 sum   6.6946
   20    O  MulP   3.3934  3.3934 sum   6.7867
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.601046271312  dUele     =   0.000228587379
<DFT>  NormRD =    0.002025564098  Criterion =   0.000001000000

******************* MD= 1  SCF=19 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2088  1.2088 sum   2.4176
    3   Si  MulP   1.2449  1.2449 sum   2.4898
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2462  1.2462 sum   2.4924
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4764
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3921  3.3921 sum   6.7841
   10    O  MulP   3.4077  3.4077 sum   6.8153
   11    O  MulP   3.3944  3.3944 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3836  3.3836 sum   6.7672
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7467
   17    O  MulP   3.3687  3.3687 sum   6.7375
   18    O  MulP   3.4000  3.4000 sum   6.8000
   19    O  MulP   3.3473  3.3473 sum   6.6946
   20    O  MulP   3.3933  3.3933 sum   6.7866
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.598563251976  dUele     =   0.002483019337
<DFT>  NormRD =    0.001119560465  Criterion =   0.000001000000

******************* MD= 1  SCF=20 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2088  1.2088 sum   2.4176
    3   Si  MulP   1.2449  1.2449 sum   2.4898
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2462  1.2462 sum   2.4925
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4764
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3921  3.3921 sum   6.7841
   10    O  MulP   3.4077  3.4077 sum   6.8153
   11    O  MulP   3.3944  3.3944 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3836  3.3836 sum   6.7672
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7467
   17    O  MulP   3.3687  3.3687 sum   6.7375
   18    O  MulP   3.4000  3.4000 sum   6.8000
   19    O  MulP   3.3473  3.3473 sum   6.6946
   20    O  MulP   3.3933  3.3933 sum   6.7867
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.600966769275  dUele     =   0.002403517299
<DFT>  NormRD =    0.000341703361  Criterion =   0.000001000000

******************* MD= 1  SCF=21 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2088  1.2088 sum   2.4176
    3   Si  MulP   1.2449  1.2449 sum   2.4898
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2462  1.2462 sum   2.4924
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4764
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3921  3.3921 sum   6.7841
   10    O  MulP   3.4077  3.4077 sum   6.8153
   11    O  MulP   3.3944  3.3944 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3836  3.3836 sum   6.7672
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7467
   17    O  MulP   3.3687  3.3687 sum   6.7375
   18    O  MulP   3.4000  3.4000 sum   6.8000
   19    O  MulP   3.3473  3.3473 sum   6.6946
   20    O  MulP   3.3933  3.3933 sum   6.7867
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.601631076780  dUele     =   0.000664307506
<DFT>  NormRD =    0.000148482940  Criterion =   0.000001000000

******************* MD= 1  SCF=22 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2088  1.2088 sum   2.4176
    3   Si  MulP   1.2449  1.2449 sum   2.4898
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2462  1.2462 sum   2.4924
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4764
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3921  3.3921 sum   6.7841
   10    O  MulP   3.4077  3.4077 sum   6.8153
   11    O  MulP   3.3944  3.3944 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3836  3.3836 sum   6.7672
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7467
   17    O  MulP   3.3687  3.3687 sum   6.7375
   18    O  MulP   3.4000  3.4000 sum   6.8000
   19    O  MulP   3.3473  3.3473 sum   6.6946
   20    O  MulP   3.3933  3.3933 sum   6.7867
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.601129630924  dUele     =   0.000501445856
<DFT>  NormRD =    0.000034539946  Criterion =   0.000001000000

******************* MD= 1  SCF=23 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2088  1.2088 sum   2.4176
    3   Si  MulP   1.2449  1.2449 sum   2.4898
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2462  1.2462 sum   2.4924
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4764
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3921  3.3921 sum   6.7841
   10    O  MulP   3.4077  3.4077 sum   6.8153
   11    O  MulP   3.3944  3.3944 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3836  3.3836 sum   6.7672
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7467
   17    O  MulP   3.3687  3.3687 sum   6.7375
   18    O  MulP   3.4000  3.4000 sum   6.8000
   19    O  MulP   3.3473  3.3473 sum   6.6946
   20    O  MulP   3.3933  3.3933 sum   6.7867
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.601132407381  dUele     =   0.000002776457
<DFT>  NormRD =    0.000029824164  Criterion =   0.000001000000

******************* MD= 1  SCF=24 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2088  1.2088 sum   2.4176
    3   Si  MulP   1.2449  1.2449 sum   2.4898
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2462  1.2462 sum   2.4924
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4764
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3921  3.3921 sum   6.7841
   10    O  MulP   3.4077  3.4077 sum   6.8153
   11    O  MulP   3.3944  3.3944 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3836  3.3836 sum   6.7672
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7467
   17    O  MulP   3.3687  3.3687 sum   6.7375
   18    O  MulP   3.4000  3.4000 sum   6.8000
   19    O  MulP   3.3473  3.3473 sum   6.6946
   20    O  MulP   3.3933  3.3933 sum   6.7867
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.601190360406  dUele     =   0.000057953025
<DFT>  NormRD =    0.000005398925  Criterion =   0.000001000000

******************* MD= 1  SCF=25 *******************
<Poisson>  Poisson's equation using FFT...
<Set_Hamiltonian>  Hamiltonian matrix for VNA+dVH+Vxc...
<Krylov>  Solving the eigenvalue problem...
    1   Si  MulP   1.2329  1.2329 sum   2.4657
    2   Si  MulP   1.2088  1.2088 sum   2.4176
    3   Si  MulP   1.2449  1.2449 sum   2.4898
    4   Si  MulP   1.2774  1.2774 sum   2.5549
    5   Si  MulP   1.2462  1.2462 sum   2.4924
    6   Si  MulP   1.2453  1.2453 sum   2.4906
    7   Si  MulP   1.2382  1.2382 sum   2.4764
    8   Si  MulP   1.2177  1.2177 sum   2.4353
    9    O  MulP   3.3921  3.3921 sum   6.7841
   10    O  MulP   3.4077  3.4077 sum   6.8153
   11    O  MulP   3.3944  3.3944 sum   6.7889
   12    O  MulP   3.3818  3.3818 sum   6.7636
   13    O  MulP   3.3836  3.3836 sum   6.7672
   14    O  MulP   3.3762  3.3762 sum   6.7524
   15    O  MulP   3.3526  3.3526 sum   6.7052
   16    O  MulP   3.3734  3.3734 sum   6.7467
   17    O  MulP   3.3687  3.3687 sum   6.7375
   18    O  MulP   3.4000  3.4000 sum   6.8000
   19    O  MulP   3.3473  3.3473 sum   6.6946
   20    O  MulP   3.3933  3.3933 sum   6.7867
     ..........
     ......

 Sum of MulP: up   =  1728.00000 down          =  1728.00000
              total=  3456.00000 ideal(neutral)=  3456.00000
<DFT>  Total Spin Moment (muB) =  0.000000000000
<DFT>  Mixing_weight= 0.020000000000
<DFT>  Uele   =-1749.601190242508  dUele     =   0.000000117898
<DFT>  NormRD =    0.000004806025  Criterion =   0.000001000000

 *********************************************** 
                                                 
      NATURAL ATOMIC ORBITAL (NAO) Analysis      
                                                 
 *********************************************** 

## Threshold for occupied or Rydberg orbital in NAO calc.: 0.850000 elec.

<< 1 >> NAO calculation
<< 2 >> Sending & Receiving atom data
<< 3 >> Collection of NAO data

### Natural populations of target atoms ###
 (1)   269  Si :   1.49806480 
 (2)   304   O :   7.24393552 
 (3)   323   O :   7.25851549 
 (4)   541   O :   7.26899681 
 (5)   574   O :   7.20580381 

### Total natural pop. of target atoms =     36.58468 

### NAO for each target atom (details) ###
 #### Global atom num.: 269 ( Si ) / NP =   1.4981
---------------------------------------------------------------------------------
 NP in NAO         0.0015  0.5122 -0.0013  0.3334  0.0013  0.3258  0.0024  0.3229
 Energy (Hartree)  1.0648 -0.0957  0.6613  0.0553  0.5511  0.0412  0.5012  0.0365
---------------------------------------------------------------------------------
 1 s              -4.8253  1.3794  0.2586  0.0493 -0.1483 -0.0447  0.2719 -0.0016
 2 s               2.9442  0.3464 -0.1459 -0.0311 -0.0068 -0.0030 -0.2075 -0.0502
 1 px              0.7625  0.0364 -2.5549  1.0923  0.3624  0.0634 -0.2648 -0.0533
 2 px             -0.3960 -0.0208  2.2891  0.4315 -0.1245 -0.0257  0.0919  0.0192
 1 py              0.0701 -0.0075  0.2858  0.0474 -1.5381  1.2122  0.1805  0.0279
 2 py              0.0203  0.0014 -0.1222 -0.0252  1.8075  0.3335 -0.1450 -0.0300
 1 pz              1.1864  0.0149 -0.2042 -0.0406  0.2107  0.0342 -1.3119  1.2463
 2 pz             -0.5425 -0.0273  0.0902  0.0188 -0.1459 -0.0302  1.6613  0.3033

 #### Global atom num.: 304 ( O ) / NP =   7.2439
---------------------------------------------------------------------------------
 NP in NAO         0.0006  1.7385  0.0010  1.7384  0.0013  1.8810  0.0015  1.8816
 Energy (Hartree)  2.6582 -0.7730  1.1465 -0.3888  0.8057 -0.3100  0.8028 -0.3114
---------------------------------------------------------------------------------
 1 s              -1.5308  1.1983 -0.0303  0.0001  0.0699 -0.0241  0.0957 -0.0246
 2 s               1.7988 -0.0066  0.0173  0.0013 -0.0314 -0.0005 -0.0449 -0.0014
 1 px             -0.0345  0.0009 -1.7060  1.0567  0.3539 -0.0118 -0.4374  0.0134
 2 px              0.0390  0.0014  2.5896  0.0058 -0.2929 -0.0175  0.3707  0.0226
 1 py              0.0962 -0.0246  0.3538 -0.0118 -0.5448  1.0190  0.1112 -0.0031
 2 py             -0.0745  0.0016 -0.2928 -0.0175  1.6120 -0.0532 -0.0992 -0.0062
 1 pz              0.1401 -0.0251 -0.4386  0.0133  0.1160 -0.0027 -0.5448  1.0238
 2 pz             -0.1077  0.0005  0.3709  0.0226 -0.1000 -0.0063  1.6115 -0.0541

 #### Global atom num.: 323 ( O ) / NP =   7.2585
---------------------------------------------------------------------------------
 NP in NAO         0.0005  1.7315  0.0016  1.8646  0.0018  1.7684  0.0015  1.8887
 Energy (Hartree)  2.5859 -0.7592  0.9242 -0.3128  1.2334 -0.3767  0.7949 -0.2937
---------------------------------------------------------------------------------
 1 s              -1.4800  1.2040  0.0144  0.0019 -0.0255 -0.0023 -0.0870  0.0207
 2 s               1.7712 -0.0075 -0.0135 -0.0011  0.0126  0.0010  0.0363  0.0008
 1 px              0.0290  0.0022 -0.8309  1.0267 -0.6925  0.0195  0.0666 -0.0000
 2 px             -0.0339 -0.0018  1.8829 -0.0455  0.5925  0.0339 -0.0590 -0.0038
 1 py             -0.0303 -0.0018 -0.6969  0.0191 -1.8096  1.0568  0.1127 -0.0015
 2 py              0.0300  0.0016  0.5933  0.0340  2.7137  0.0014 -0.0949 -0.0057
 1 pz             -0.1001  0.0220  0.0639 -0.0002  0.1083 -0.0018 -0.4365  1.0201
 2 pz              0.0865 -0.0005 -0.0586 -0.0037 -0.0941 -0.0056  1.5329 -0.0666

 #### Global atom num.: 541 ( O ) / NP =   7.2690
---------------------------------------------------------------------------------
 NP in NAO         0.0006  1.7324  0.0019  1.8974  0.0014  1.8858  0.0015  1.7481
 Energy (Hartree)  2.7764 -0.7569  0.8045 -0.2938  0.8272 -0.2968  1.2847 -0.3920
---------------------------------------------------------------------------------
 1 s              -1.6894  1.2042  0.1093 -0.0212 -0.0228 -0.0106  0.0478 -0.0011
 2 s               1.8731 -0.0060 -0.0536 -0.0019  0.0097  0.0014 -0.0262 -0.0017
 1 px              0.1394 -0.0222 -0.4964  1.0208 -0.0359  0.0011  0.1135 -0.0032
 2 px             -0.1218 -0.0007  1.5941 -0.0661  0.0272  0.0014 -0.1056 -0.0060
 1 py             -0.0050 -0.0088 -0.0353  0.0012 -0.5596  1.0244  0.4475 -0.0139
 2 py              0.0178  0.0024  0.0271  0.0014  1.6422 -0.0639 -0.3821 -0.0209
 1 pz              0.0547 -0.0021  0.1145 -0.0031  0.4478 -0.0138 -1.9676  1.0680
 2 pz             -0.0581 -0.0020 -0.1058 -0.0060 -0.3821 -0.0209  2.8329  0.0009

 #### Global atom num.: 574 ( O ) / NP =   7.2058
---------------------------------------------------------------------------------
 NP in NAO         0.0005  1.7722  0.0008  1.7332  0.0017  1.8410  0.0013  1.8553
 Energy (Hartree)  2.6421 -0.7633  0.9526 -0.3525  0.8196 -0.3058  0.7371 -0.2982
---------------------------------------------------------------------------------
 1 s              -1.4749  1.1945  0.0787 -0.0180  0.0934 -0.0281  0.1681 -0.0424
 2 s               1.7789 -0.0112 -0.0290 -0.0012 -0.0324 -0.0009 -0.0675 -0.0030
 1 px              0.1085 -0.0206 -1.1896  1.0498  0.4392 -0.0180  0.0774 -0.0029
 2 px             -0.0982  0.0010  2.1262 -0.0098 -0.3703 -0.0247 -0.0646 -0.0043
 1 py              0.1440 -0.0304  0.4371 -0.0182 -0.6473  1.0226 -0.0709  0.0051
 2 py             -0.1128  0.0025 -0.3699 -0.0246  1.6907 -0.0373  0.0556  0.0032
 1 pz              0.2665 -0.0464  0.0785 -0.0028 -0.0726  0.0049 -0.3859  1.0185
 2 pz             -0.2338  0.0018 -0.0648 -0.0044  0.0559  0.0032  1.4522 -0.0549

<MD= 1>  Force calculation
  Force calculation #1
  Force calculation #2
  Force calculation #3
  Force calculation #4
  Force calculation #5
<MD= 1>  Total Energy
  Force calculation #6
  Force calculation #7

*******************************************************
                  Dipole moment (Debye)                 
*******************************************************

 Absolute D     1092.29158909

                      Dx                Dy                Dz
 Total            668.19350728      242.47079243     -829.35292080
 Core          177897.45070401   172611.41111378   177355.42605230
 Electron     -177229.25719672  -172368.94032136  -178184.77897310
 Back ground       -0.00000000       -0.00000000       -0.00000000

*******************************************************
                Total Energy (Hartree) at MD = 1        
*******************************************************

  Uele  =   -1749.601190242508

  Ukin  =    5464.776673756511
  UH0   =  -72917.894644583052
  UH1   =      34.360712783424
  Una   =   -6583.896420734578
  Unl   =    1537.198253698960
  Uxc0  =   -1003.426556304533
  Uxc1  =   -1003.426556304533
  Ucore =   66548.907781696151
  Uhub  =       0.000000000000
  Ucs   =       0.000000000000
  Uzs   =       0.000000000000
  Uzo   =       0.000000000000
  Uef   =       0.000000000000
  UvdW  =       0.000000000000
  Utot  =   -7923.400755991650

  Note:

  Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW

  Uele:   band energy
  Ukin:   kinetic energy
  UH0:    electric part of screened Coulomb energy
  UH1:    difference electron-electron Coulomb energy
  Una:    neutral atom potential energy
  Unl:    non-local potential energy
  Uxc0:   exchange-correlation energy for alpha spin
  Uxc1:   exchange-correlation energy for beta spin
  Ucore:  core-core Coulomb energy
  Uhub:   LDA+U energy
  Ucs:    constraint energy for spin orientation
  Uzs:    Zeeman term for spin magnetic moment
  Uzo:    Zeeman term for orbital magnetic moment
  Uef:    electric energy by electric field
  UvdW:   semi-empirical vdW energy 

  (see also PRB 72, 045121(2005) for the energy contributions)


*******************************************************
           Computational times (s) at MD = 1            
*******************************************************

  DFT in total      =  271.97991

  Set_OLP_Kin       =    0.72540
  Set_Nonlocal      =    2.37541
  Set_ProExpn_VNA   =   48.14570
  Set_Hamiltonian   =   43.17819
  Poisson           =   11.61981
  diagonalization   =   57.33970
  Mixing_DM         =    8.32738
  Force             =    4.97960
  Total_Energy      =    3.24722
  Set_Aden_Grid     =   16.78355
  Set_Orbitals_Grid =    0.38650
  Set_Density_Grid  =    4.89449
  RestartFileDFT    =    1.50701
  Mulliken_Charge   =    0.72919
  FFT(2D)_Density   =   40.78631

*******************************************************
             MD or geometry opt. at MD = 1              
*******************************************************


outputting data on grids to files...


***********************************************************
***********************************************************
               Computational Time (second)                 
***********************************************************
***********************************************************

                               Min_ID   Min_Time       Max_ID   Max_Time
   Total Computational Time =   330      322.287          0      322.363
   readfile                 =   446        5.944          0        6.330
   truncation               =   125       43.916        616       44.040
   MD_pac                   =     0        0.015        635        0.035
   OutData                  =    23        0.000          0        0.054
   DFT                      =   616      271.875        125      271.999

*** In DFT ***

   Set_OLP_Kin              =   388        0.579        545        1.091
   Set_Nonlocal             =   500        1.924        388        2.535
   Set_ProExpn_VNA          =   647       48.049        358       64.769
   Set_Hamiltonian          =   300       43.178        127       43.188
   Poisson                  =   181       11.613        295       11.626
   Diagonalization          =   163       57.321        607       57.349
   Mixing_DM                =   252        8.327         83        8.334
   Force                    =    48        4.980        227        4.980
   Total_Energy             =     2        3.245          0        3.247
   Set_Aden_Grid            =   358        0.159        647       16.879
   Set_Orbitals_Grid        =   349        0.258        300        1.148
   Set_Density_Grid         =   282        4.621        254       19.372
   RestartFileDFT           =   470        0.701        403        1.873
   Mulliken_Charge          =   595        0.712          0        0.729
   FFT(2D)_Density          =   181       40.780         15       40.787
   Others                   =   259       11.811        317       27.989

The calculation was normally finished.