Dear all siesta users,
I think the problem is because of
changing the fineness of real space grid and using the old density matix.
please correct me, if i am wrong?
Regards,
Sonu
2010/6/9 sonu kumar <1009uku...@gmail.com>
> Dear Marcos, Pablo and Jw ,
>
> i had used the DM obtained from 1000K and used that with 0K, but i got the
> error in
> dimension of "maxnd" as:
>
> iodm: Reading Density Matrix from files
> chkdim: ERROR: In iodm, dimension maxnd = 94363. It must be at least
> 109536
> Stopping Program from Node: 0
> chkdim: ERROR: In iodm, dimension maxnd = 82707. It must be at least
> 95742
> chkdim: ERROR: In iodm, dimension maxnd = 78200. It must be at least
> 90692
> chkdim: ERROR: In iodm, dimension maxnd = 55290. It must be at least
> 66436
> chkdim: ERROR: In iodm, dimension maxnd = 58695. It must be at least
> 64950
> Stopping Program from Node: 4
> chkdim: ERROR: In iodm, dimension maxnd = 62895. It must be at least
> 71914
> Stopping Program from Node: 5
> Stopping Program from Node: 3
> Stopping Program from Node: 1
> Stopping Program from Node: 2
>
> with regards,
> Sonu
>
> 2010/6/9 Marcos Veríssimo Alves <marcos.verissimo.al...@gmail.com>
>
> This could be due to degeneracies in your system. The system could be
>> jumping from two different electronic configurations with the same energy
>> and it cannot decide in which one to stay. Follow Pablo's suggestion, raise
>> the electronic temperature - not excessively, especially if you are dealing
>> with spin polarization. Once converged, slowly lower the electronic
>> temperature until you get to the low value you aim for.
>>
>> Marcos
>>
>>
>> On Wed, Jun 9, 2010 at 4:47 PM, jw wei <redsky...@gmail.com> wrote:
>>
>>> The problem have puzzled me for a long times.
>>>
>>> 2010/6/9, Pablo A. Denis <pab...@fq.edu.uy>:
>>> > perhaps increasing the electronic temperature can help.
>>> >
>>> > best regards,
>>> >
>>> > pablo
>>> > ----- Original Message -----
>>> > From: sonu kumar
>>> > To: siesta-l@uam.es
>>> > Sent: Wednesday, June 09, 2010 10:37 AM
>>> > Subject: [SIESTA-L] Very slow or no convergence of density matrix ?
>>> >
>>> >
>>> > Dear all siesta users,
>>> > after varying
>>> > DM.MixingWeight =0.1,
>>> > 0.01,0.001,
>>> > DM.NumberPulay 4, 6, 8
>>> > DM.NumberKick 0,10,
>>> 20,40
>>> > DM.KickMixingWeight 0,
>>> 0.10,
>>> > 0.01
>>> >
>>> > scf iterations=400
>>> > Meshcutoff=500 Ry and MP
>>> grid
>>> > =6x6x6 is used.
>>> >
>>> > i am still not able to get the
>>> > convergence.
>>> >
>>> > Part of output file with very
>>> slow
>>> > convergence :
>>> >
>>> > siesta: 284 -31598.9061 -31598.9016 -31598.9016 0.0011
>>> -1.9863
>>> > siesta: 285 -31598.9061 -31598.9025 -31598.9025 0.0011
>>> -1.9862
>>> > siesta: 286 -31598.9061 -31598.9027 -31598.9027 0.0011
>>> -1.9862
>>> > siesta: 287 -31598.9061 -31598.9024 -31598.9024 0.0011
>>> -1.9863
>>> > siesta: 288 -31598.9061 -31598.9049 -31598.9049 0.0011
>>> -1.9870
>>> > siesta: 289 -31598.9061 -31598.9055 -31598.9055 0.0011
>>> -1.9872
>>> > siesta: 290 -31598.9061 -31598.9079 -31598.9079 0.0011
>>> -1.9875
>>> > siesta: 291 -31598.9061 -31598.9079 -31598.9079 0.0011
>>> -1.9874
>>> > siesta: 292 -31598.9061 -31598.9085 -31598.9085 0.0011
>>> -1.9871
>>> > siesta: 293 -31598.9061 -31598.9076 -31598.9076 0.0011
>>> -1.9871
>>> > siesta: 294 -31598.9061 -31598.9078 -31598.9078 0.0011
>>> -1.9871
>>> > siesta: 295 -31598.9061 -31598.9077 -31598.9077 0.0011
>>> -1.9871
>>> > siesta: 296 -31598.9061 -31598.9066 -31598.9066 0.0011
>>> -1.9871
>>> > siesta: 297 -31598.9061 -31598.9059 -31598.9059 0.0011
>>> -1.9870
>>> > siesta: 298 -31598.9061 -31598.9075 -31598.9075 0.0011
>>> -1.9865
>>> > siesta: 299 -31598.9061 -31598.9073 -31598.9073 0.0011
>>> -1.9865
>>> > siesta: 300 -31598.9061 -31598.9074 -31598.9074 0.0011
>>> -1.9865
>>> > siesta: 301 -31598.9061 -31598.9061 -31598.9061 0.0012
>>> -1.9897
>>> > siesta: 302 -31598.9061 -31598.9073 -31598.9073 0.0011
>>> -1.9873
>>> > siesta: 303 -31598.9061 -31598.9072 -31598.9072 0.0011
>>> -1.9873
>>> > siesta: 304 -31598.9061 -31598.9071 -31598.9071 0.0011
>>> -1.9871
>>> > siesta: 305 -31598.9061 -31598.9079 -31598.9079 0.0011
>>> -1.9870
>>> > siesta: 306 -31598.9061 -31598.9072 -31598.9072 0.0011
>>> -1.9871
>>> > siesta: 307 -31598.9061 -31598.9070 -31598.9070 0.0011
>>> -1.9870
>>> > siesta: 308 -31598.9061 -31598.9070 -31598.9070 0.0011
>>> -1.9872
>>> > siesta: 309 -31598.9061 -31598.9070 -31598.9070 0.0011
>>> -1.9871
>>> > siesta: 310 -31598.9061 -31598.9070 -31598.9070 0.0011
>>> -1.9871
>>> > siesta: 311 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 312 -31598.9061 -31598.9071 -31598.9071 0.0011
>>> -1.9870
>>> > siesta: 313 -31598.9061 -31598.9070 -31598.9070 0.0011
>>> -1.9871
>>> > siesta: 314 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9870
>>> > siesta: 315 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 316 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 317 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 318 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9870
>>> > siesta: 319 -31598.9061 -31598.9065 -31598.9065 0.0011
>>> -1.9870
>>> > siesta: 320 -31598.9061 -31598.9067 -31598.9067 0.0011
>>> -1.9871
>>> > siesta: 321 -31598.9061 -31598.9061 -31598.9061 0.0012
>>> -1.9873
>>> > siesta: 322 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9870
>>> > siesta: 323 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9870
>>> > siesta: 324 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 325 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9870
>>> > siesta: 326 -31598.9061 -31598.9067 -31598.9067 0.0011
>>> -1.9870
>>> > siesta: 327 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9870
>>> > siesta: 328 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9871
>>> > siesta: 329 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9870
>>> > siesta: 330 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9870
>>> > siesta: 331 -31598.9061 -31598.9070 -31598.9070 0.0011
>>> -1.9870
>>> > siesta: 332 -31598.9061 -31598.9076 -31598.9076 0.0011
>>> -1.9870
>>> > siesta: 333 -31598.9061 -31598.9064 -31598.9064 0.0011
>>> -1.9870
>>> > siesta: 334 -31598.9061 -31598.9067 -31598.9067 0.0011
>>> -1.9871
>>> > siesta: 335 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9871
>>> > siesta: 336 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9870
>>> > siesta: 337 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9870
>>> > siesta: 338 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9871
>>> > siesta: 339 -31598.9061 -31598.9074 -31598.9074 0.0011
>>> -1.9870
>>> > siesta: 340 -31598.9061 -31598.9067 -31598.9067 0.0011
>>> -1.9870
>>> > siesta: 341 -31598.9061 -31598.9061 -31598.9061 0.0012
>>> -1.9874
>>> > siesta: 342 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9871
>>> > siesta: 343 -31598.9061 -31598.9071 -31598.9071 0.0011
>>> -1.9870
>>> > siesta: 344 -31598.9061 -31598.9072 -31598.9072 0.0011
>>> -1.9870
>>> > siesta: 345 -31598.9061 -31598.9071 -31598.9071 0.0011
>>> -1.9871
>>> > siesta: 346 -31598.9061 -31598.9071 -31598.9071 0.0011
>>> -1.9871
>>> > siesta: 347 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 348 -31598.9061 -31598.9070 -31598.9070 0.0011
>>> -1.9871
>>> > siesta: 349 -31598.9061 -31598.9070 -31598.9070 0.0011
>>> -1.9871
>>> > siesta: 350 -31598.9061 -31598.9072 -31598.9072 0.0010
>>> -1.9871
>>> > siesta: 351 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 352 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 353 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9871
>>> > siesta: 354 -31598.9061 -31598.9070 -31598.9070 0.0011
>>> -1.9871
>>> > siesta: 355 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9871
>>> > siesta: 356 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 357 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9871
>>> > siesta: 358 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9872
>>> > siesta: 359 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 360 -31598.9061 -31598.9069 -31598.9069 0.0011
>>> -1.9871
>>> > siesta: 361 -31598.9061 -31598.9061 -31598.9061 0.0011
>>> -1.9870
>>> > siesta: 362 -31598.9061 -31598.9060 -31598.9060 0.0011
>>> -1.9871
>>> > siesta: 363 -31598.9061 -31598.9064 -31598.9064 0.0011
>>> -1.9871
>>> > siesta: 364 -31598.9061 -31598.9067 -31598.9067 0.0010
>>> -1.9871
>>> > siesta: 365 -31598.9061 -31598.9066 -31598.9066 0.0011
>>> -1.9871
>>> > siesta: 366 -31598.9061 -31598.9065 -31598.9065 0.0011
>>> -1.9871
>>> > siesta: 367 -31598.9061 -31598.9065 -31598.9065 0.0011
>>> -1.9871
>>> > siesta: 368 -31598.9061 -31598.9066 -31598.9066 0.0011
>>> -1.9871
>>> > siesta: 369 -31598.9061 -31598.9067 -31598.9067 0.0011
>>> -1.9871
>>> > siesta: 370 -31598.9061 -31598.9067 -31598.9067 0.0011
>>> -1.9871
>>> > siesta: 371 -31598.9061 -31598.9069 -31598.9069 0.0010
>>> -1.9871
>>> > siesta: 372 -31598.9061 -31598.9068 -31598.9068 0.0011
>>> -1.9870
>>> > siesta: 373 -31598.9061 -31598.9066 -31598.9066 0.0011
>>> -1.9873
>>> > siesta: 374 -31598.9061 -31598.9060 -31598.9060 0.0011
>>> -1.9871
>>> > siesta: 375 -31598.9061 -31598.9063 -31598.9063 0.0011
>>> -1.9871
>>> > siesta: 376 -31598.9061 -31598.9065 -31598.9065 0.0011
>>> -1.9871
>>> > siesta: 377 -31598.9061 -31598.9066 -31598.9066 0.0011
>>> -1.9871
>>> > siesta: 378 -31598.9061 -31598.9065 -31598.9065 0.0011
>>> -1.9871
>>> > siesta: 379 -31598.9061 -31598.9065 -31598.9065 0.0011
>>> -1.9871
>>> > siesta: 380 -31598.9061 -31598.9066 -31598.9066 0.0011
>>> -1.9871
>>> > siesta: 381 -31598.9061 -31598.9061 -31598.9061 0.0011
>>> -1.9870
>>> > siesta: 382 -31598.9061 -31598.9064 -31598.9064 0.0011
>>> -1.9871
>>> > siesta: 383 -31598.9061 -31598.9063 -31598.9063 0.0011
>>> -1.9871
>>> > siesta: 384 -31598.9061 -31598.9065 -31598.9065 0.0011
>>> -1.9871
>>> > siesta: 385 -31598.9061 -31598.9065 -31598.9065 0.0011
>>> -1.9871
>>> > siesta: 386 -31598.9061 -31598.9065 -31598.9065 0.0011
>>> -1.9871
>>> > siesta: 387 -31598.9061 -31598.9064 -31598.9064 0.0011
>>> -1.9871
>>> > siesta: 388 -31598.9061 -31598.9062 -31598.9062 0.0011
>>> -1.9871
>>> > siesta: 389 -31598.9061 -31598.9061 -31598.9061 0.0011
>>> -1.9871
>>> > siesta: 390 -31598.9061 -31598.9060 -31598.9060 0.0011
>>> -1.9871
>>> > siesta: 391 -31598.9061 -31598.9063 -31598.9063 0.0011
>>> -1.9871
>>> > siesta: 392 -31598.9061 -31598.9060 -31598.9060 0.0010
>>> -1.9872
>>> > siesta: 393 -31598.9061 -31598.9063 -31598.9063 0.0011
>>> -1.9872
>>> > siesta: 394 -31598.9061 -31598.9062 -31598.9062 0.0011
>>> -1.9872
>>> > siesta: 395 -31598.9061 -31598.9062 -31598.9062 0.0011
>>> -1.9871
>>> > siesta: 396 -31598.9061 -31598.9061 -31598.9061 0.0011
>>> -1.9872
>>> > siesta: 397 -31598.9061 -31598.9060 -31598.9060 0.0011
>>> -1.9872
>>> > siesta: 398 -31598.9061 -31598.9060 -31598.9060 0.0011
>>> -1.9872
>>> > siesta: 399 -31598.9061 -31598.9059 -31598.9059 0.0011
>>> -1.9871
>>> >
>>> > Density is saturated and not decreasing further.
>>> >
>>> > Is there anything to take into account to get faster convergence ?
>>> >
>>> > With Regards,
>>> > Sonu
>>> >
>>> >
>>>
>>>
>>> --
>>> 此致
>>> 敬礼！
>>> 重庆理工大学
>>> 光电学院
>>> 韦建卫
>>>
>>
>>
>
>
> --
> Sonu Kumar
>
> Phd Student
> Physics Department
> Indian Institute of Technology
> Delhi-110016, India
> web:-http://www.iitd.ac.in/
>
