[gpaw-users] RPA calculations hangs after first energy
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Thu Nov 27 12:07:39 CET 2014
On 11/26/2014 06:47 PM, Thomas Stenbæk Jauho wrote:
> Yes, I am sorry! You need the structure as well, here it is.
>
> I found that it wasn't every bulk system that had the issue.
I tried with Na2O, but it works OK for me - see attached output files.
Maybe you could try again with the latest version that I am using?
Jens Jørgen
>
> Best,
> Thomas
>
> On 2014-11-26 02:49, Jens Jørgen Mortensen wrote:
>> On 11/19/2014 01:45 AM, Thomas Stenbæk Jauho wrote:
>>> Hi,
>>>
>>> My calculations are divided into three scripts:
>>>
>>> 1) a DFT calculcation,
>>> 2) a diagonalization
>>> 3) and the RPA calcucaltion.
>>>
>>> The attached combination of scripts resulted in a failed RPA
>>> calculation. I've also attached the RPA output from the failed
>>> calculation.
>>
>> I can't reproduce this. Do I need your input file
>> "../Structures/PBE_Na2O.cif" ? I ran it with bulk silicon.
>>
>> Jens Jørgen
>>
>>>
>>> I have however fund that if I run the calculation again after a
>>> failed run it will run successfully. It seems like it is only the
>>> first run that is troublesome. My solution is thus to run a very
>>> short calculation that purposely times out, and the run my
>>> calculations again.
>>>
>>> Best,
>>> Thomas
>>>
>>>
>>> On 2014-11-18 05:49, Jens Jørgen Mortensen wrote:
>>>> On 11/14/2014 08:52 PM, Thomas Stenbæk Jauho wrote:
>>>>> Hi,
>>>>>
>>>>> I have anoter RPA related question.
>>>>>
>>>>> After updating to the newest developer version of GPAW, some (but
>>>>> not all) of my RPA calculations will only calculate one energy
>>>>> (i.e. at 1 q-point, at 1 cut-off). Calculations I know should take
>>>>> less than 1 cpu hour, ran out of time after 8 cpu hours.
>>>>>
>>>>> Investigating the issue I found that using .gpw files created
>>>>> before my update resolves the issue. However as I don't have old
>>>>> .gpw files for all my bulk systems, this approach helps for one or
>>>>> two systems. And checking my files and backup I can confirm that I
>>>>> haven't changed my way of generating the .gpw files used for RPA.
>>>>>
>>>>> Further trail and error found that removing the filename keyword
>>>>> (used for restarts of the calculcation) solved the issue. This was
>>>>> the only thing I've added since the update.
>>>>>
>>>>> It is beyond me what the core issue really is, since two very
>>>>> different solutions work. I have attached my RPA scripts, as wells
>>>>> the outputs.
>>>>>
>>>>> I am hoping that somebody has another way to resolve this issue,
>>>>> as I would like to use the restart feature for my larger
>>>>> calculations.
>>>>
>>>> Can you send us a simple and complete example (from ground-state to
>>>> RPA-correlation) that fails?
>>>>
>>>> Jens Jørgen
-------------- next part --------------
++++++++++ Na2O RPA Summary ++++++++++
100.000, -7.885
110.000, -8.381
120.000, -8.775
130.000, -9.123
140.000, -9.462
150.000, -9.743
++++++++++ Settings ++++++++++
Na2O
2711 11:53:16
Cut off energy (DFT): 900
Cut off energy (RPA): [100, 110, 120, 130, 140, 150]
xc1 = PBE and xc2 = PBE
k density used: 2
No. of bands included: 800
2711 11:54:34
-------------- next part --------------
----------------------------------------------------------
Non-self-consistent RPA correlation energy
----------------------------------------------------------
Started at: Thu Nov 27 11:53:18 2014
Atoms : Na2O
Ground state XC functional : PBE
Valence electrons : 8
Number of bands : 800
Number of spins : 1
Number of k-points : 64
Number of irreducible k-points : 8
Number of q-points : 64
Number of irreducible q-points : 8
q: [0.0000 0.0000 0.0000] - weight: 0.016
q: [0.2500 0.2500 0.0000] - weight: 0.094
q: [0.2500 0.2500 0.2500] - weight: 0.125
q: [0.5000 0.2500 0.7500] - weight: 0.094
q: [0.5000 0.2500 0.2500] - weight: 0.188
q: [0.5000 0.5000 0.0000] - weight: 0.047
q: [0.5000 0.5000 0.2500] - weight: 0.375
q: [0.5000 0.5000 0.5000] - weight: 0.062
----------------------------------------------------------
----------------------------------------------------------
Analytical coupling constant integration
Frequencies
Gauss-Legendre integration with 16 frequency points
Transformed from [0,oo] to [0,1] using e^[-aw^(1/B)]
Highest frequency point at 800.0 eV and B=2.5
Parallelization
Total number of CPUs : 8
G-vector decomposition : 1
K-point/band decomposition : 8
Response function bands : Equal to number of plane waves
Plane wave cutoffs (eV) : 100.000 110.000 120.000 130.000 140.000 150.000
Number of completely filled bands: 4
Number of partially filled bands: 4
Total number of bands: 800
Number of blocks: 1
Minimum eigenvalue: -14.282 eV
Maximum eigenvalue: 402.190 eV
BZ k-points: 64 k-points: 4 x 4 x 4 Monkhorst-Pack grid + [1/8,1/8,1/8]
Distributing spins, k-points and bands (1 x 64 x 4) over 8 processes
Number of blocks: 1
Not calculating E_c(q) at Gamma
# 1 - 11:53:21
q = [0.250 0.250 0.000]
E_cut = 100 eV / Bands = 101:
ETA: 3.720s |--------------------------------------------------| Time: 3.566s
Memory used: 141.547 MB / CPU
E_c(q) = -8.066 eV
E_cut = 110 eV / Bands = 125:
ETA: 1.123s |--------------------------------------------------| Time: 1.005s
Memory used: 141.555 MB / CPU
E_c(q) = -8.783 eV
E_cut = 120 eV / Bands = 133:
ETA: 0.442s |--------------------------------------------------| Time: 0.437s
Memory used: 141.555 MB / CPU
E_c(q) = -8.994 eV
E_cut = 130 eV / Bands = 149:
ETA: 0.765s |--------------------------------------------------| Time: 0.718s
Memory used: 141.555 MB / CPU
E_c(q) = -9.333 eV
E_cut = 140 eV / Bands = 165:
ETA: 0.760s |--------------------------------------------------| Time: 0.718s
Memory used: 141.555 MB / CPU
E_c(q) = -9.652 eV
E_cut = 150 eV / Bands = 178:
ETA: 0.633s |--------------------------------------------------| Time: 0.614s
Memory used: 141.555 MB / CPU
E_c(q) = -9.861 eV
# 2 - 11:53:32
q = [0.250 0.250 0.250]
E_cut = 100 eV / Bands = 98:
ETA: 3.385s |--------------------------------------------------| Time: 3.403s
Memory used: 141.555 MB / CPU
E_c(q) = -7.990 eV
E_cut = 110 eV / Bands = 117:
ETA: 0.840s |--------------------------------------------------| Time: 0.824s
Memory used: 141.555 MB / CPU
E_c(q) = -8.575 eV
E_cut = 120 eV / Bands = 138:
ETA: 0.889s |--------------------------------------------------| Time: 0.883s
Memory used: 141.555 MB / CPU
E_c(q) = -9.129 eV
E_cut = 130 eV / Bands = 150:
ETA: 0.582s |--------------------------------------------------| Time: 0.575s
Memory used: 141.555 MB / CPU
E_c(q) = -9.392 eV
E_cut = 140 eV / Bands = 162:
ETA: 0.577s |--------------------------------------------------| Time: 0.573s
Memory used: 141.555 MB / CPU
E_c(q) = -9.633 eV
E_cut = 150 eV / Bands = 177:
ETA: 0.685s |--------------------------------------------------| Time: 0.681s
Memory used: 141.555 MB / CPU
E_c(q) = -9.876 eV
# 3 - 11:53:42
q = [0.500 0.250 0.750]
E_cut = 100 eV / Bands = 100:
ETA: 3.454s |--------------------------------------------------| Time: 3.450s
Memory used: 141.754 MB / CPU
E_c(q) = -8.026 eV
E_cut = 110 eV / Bands = 108:
ETA: 0.442s |--------------------------------------------------| Time: 0.432s
Memory used: 141.754 MB / CPU
E_c(q) = -8.299 eV
E_cut = 120 eV / Bands = 116:
ETA: 0.489s |--------------------------------------------------| Time: 0.438s
Memory used: 141.754 MB / CPU
E_c(q) = -8.513 eV
E_cut = 130 eV / Bands = 144:
ETA: 1.119s |--------------------------------------------------| Time: 1.111s
Memory used: 141.754 MB / CPU
E_c(q) = -9.182 eV
E_cut = 140 eV / Bands = 156:
ETA: 0.574s |--------------------------------------------------| Time: 0.566s
Memory used: 141.754 MB / CPU
E_c(q) = -9.434 eV
E_cut = 150 eV / Bands = 176:
ETA: 0.850s |--------------------------------------------------| Time: 0.838s
Memory used: 141.754 MB / CPU
E_c(q) = -9.788 eV
# 4 - 11:53:53
q = [0.500 0.250 0.250]
E_cut = 100 eV / Bands = 97:
ETA: 3.372s |--------------------------------------------------| Time: 3.377s
Memory used: 141.754 MB / CPU
E_c(q) = -7.932 eV
E_cut = 110 eV / Bands = 117:
ETA: 0.857s |--------------------------------------------------| Time: 0.847s
Memory used: 141.754 MB / CPU
E_c(q) = -8.552 eV
E_cut = 120 eV / Bands = 134:
ETA: 0.757s |--------------------------------------------------| Time: 0.745s
Memory used: 141.754 MB / CPU
E_c(q) = -9.002 eV
E_cut = 130 eV / Bands = 144:
ETA: 0.522s |--------------------------------------------------| Time: 0.510s
Memory used: 141.754 MB / CPU
E_c(q) = -9.219 eV
E_cut = 140 eV / Bands = 164:
ETA: 0.862s |--------------------------------------------------| Time: 0.847s
Memory used: 141.754 MB / CPU
E_c(q) = -9.622 eV
E_cut = 150 eV / Bands = 180:
ETA: 0.719s |--------------------------------------------------| Time: 0.710s
Memory used: 141.754 MB / CPU
E_c(q) = -9.878 eV
# 5 - 11:54:03
q = [0.500 0.500 0.000]
E_cut = 100 eV / Bands = 92:
ETA: 3.250s |--------------------------------------------------| Time: 3.279s
Memory used: 141.754 MB / CPU
E_c(q) = -7.731 eV
E_cut = 110 eV / Bands = 116:
ETA: 1.020s |--------------------------------------------------| Time: 1.012s
Memory used: 141.754 MB / CPU
E_c(q) = -8.516 eV
E_cut = 120 eV / Bands = 116:
ETA: 0.059s |--------------------------------------------------| Time: 0.053s
Memory used: 141.754 MB / CPU
E_c(q) = -8.516 eV
E_cut = 130 eV / Bands = 150:
ETA: 1.378s |--------------------------------------------------| Time: 1.371s
Memory used: 141.754 MB / CPU
E_c(q) = -9.298 eV
E_cut = 140 eV / Bands = 174:
ETA: 1.030s |--------------------------------------------------| Time: 1.013s
Memory used: 141.754 MB / CPU
E_c(q) = -9.737 eV
E_cut = 150 eV / Bands = 190:
ETA: 0.744s |--------------------------------------------------| Time: 0.734s
Memory used: 141.754 MB / CPU
E_c(q) = -10.017 eV
# 6 - 11:54:15
q = [0.500 0.500 0.250]
E_cut = 100 eV / Bands = 100:
ETA: 3.516s |--------------------------------------------------| Time: 3.509s
Memory used: 141.980 MB / CPU
E_c(q) = -8.024 eV
E_cut = 110 eV / Bands = 113:
ETA: 0.631s |--------------------------------------------------| Time: 0.617s
Memory used: 141.980 MB / CPU
E_c(q) = -8.436 eV
E_cut = 120 eV / Bands = 130:
ETA: 0.758s |--------------------------------------------------| Time: 0.754s
Memory used: 141.980 MB / CPU
E_c(q) = -8.898 eV
E_cut = 130 eV / Bands = 145:
ETA: 0.700s |--------------------------------------------------| Time: 0.687s
Memory used: 141.980 MB / CPU
E_c(q) = -9.215 eV
E_cut = 140 eV / Bands = 164:
ETA: 0.836s |--------------------------------------------------| Time: 0.824s
Memory used: 141.980 MB / CPU
E_c(q) = -9.601 eV
E_cut = 150 eV / Bands = 184:
ETA: 0.860s |--------------------------------------------------| Time: 0.853s
Memory used: 141.980 MB / CPU
E_c(q) = -9.937 eV
# 7 - 11:54:26
q = [0.500 0.500 0.500]
E_cut = 100 eV / Bands = 108:
ETA: 3.615s |--------------------------------------------------| Time: 3.764s
Memory used: 153.801 MB / CPU
E_c(q) = -8.313 eV
E_cut = 110 eV / Bands = 120:
ETA: 0.567s |--------------------------------------------------| Time: 0.574s
Memory used: 153.801 MB / CPU
E_c(q) = -8.655 eV
E_cut = 120 eV / Bands = 138:
ETA: 0.761s |--------------------------------------------------| Time: 0.783s
Memory used: 153.801 MB / CPU
E_c(q) = -9.106 eV
E_cut = 130 eV / Bands = 156:
ETA: 0.763s |--------------------------------------------------| Time: 0.784s
Memory used: 153.801 MB / CPU
E_c(q) = -9.491 eV
E_cut = 140 eV / Bands = 168:
ETA: 0.558s |--------------------------------------------------| Time: 0.571s
Memory used: 153.801 MB / CPU
E_c(q) = -9.718 eV
E_cut = 150 eV / Bands = 180:
ETA: 0.556s |--------------------------------------------------| Time: 0.573s
Memory used: 153.801 MB / CPU
E_c(q) = -9.898 eV
==========================================================
Total correlation energy:
100: -7.8853 eV
110: -8.3805 eV
120: -8.7754 eV
130: -9.1231 eV
140: -9.4616 eV
150: -9.7431 eV
Extrapolated energies:
100 - 110: -11.603 eV
110 - 120: -11.608 eV
120 - 130: -11.849 eV
130 - 140: -12.341 eV
140 - 150: -12.325 eV
Calculation completed at: Thu Nov 27 11:54:34 2014
========================================================
Timing: incl. excl.
========================================================
RPA: 75.493 0.176 0.2% |
Initialize PAW corrections: 18.769 18.769 24.7% |---------|
chi0(q): 56.548 0.003 0.0% |
Calculate CHI_0: 55.015 1.168 1.5% ||
Loop: 49.621 0.331 0.4% |
CHI_0 hermetian update: 12.924 12.924 17.0% |------|
Calculate pair-densities: 23.618 2.896 3.8% |-|
fft: 20.392 20.392 26.9% |----------|
gemm: 0.331 0.331 0.4% |
Get a k-point: 1.852 1.852 2.4% ||
conj: 0.095 0.095 0.1% |
fft-indices: 0.021 0.021 0.0% |
get k2: 10.450 0.006 0.0% |
Get a k-point: 10.444 10.444 13.8% |-----|
k+q: 0.022 0.022 0.0% |
paw: 0.306 0.306 0.4% |
Sum CHI_0: 4.226 4.226 5.6% |-|
Energy: 1.529 1.529 2.0% ||
redist: 0.000 0.000 0.0% |
Other: 0.413 0.413 0.5% |
========================================================
Total: 75.906 100.0%
========================================================
date: Thu Nov 27 11:54:34 2014
-------------- next part --------------
# q1 q2 q3 E_cut E_c(q)
0.0000 0.0000 0.0000 100 0.0
0.0000 0.0000 0.0000 110 0.0
0.0000 0.0000 0.0000 120 0.0
0.0000 0.0000 0.0000 130 0.0
0.0000 0.0000 0.0000 140 0.0
0.0000 0.0000 0.0000 150 0.0
0.2500 0.2500 0.0000 100 -8.06574307636299
0.2500 0.2500 0.0000 110 -8.7832163119605529
0.2500 0.2500 0.0000 120 -8.9940665498852557
0.2500 0.2500 0.0000 130 -9.3329896788216722
0.2500 0.2500 0.0000 140 -9.6518274931745154
0.2500 0.2500 0.0000 150 -9.8609617980690238
0.2500 0.2500 0.2500 100 -7.9896093281710883
0.2500 0.2500 0.2500 110 -8.5753219817952431
0.2500 0.2500 0.2500 120 -9.1290821512030025
0.2500 0.2500 0.2500 130 -9.3922634942514414
0.2500 0.2500 0.2500 140 -9.6333989894182661
0.2500 0.2500 0.2500 150 -9.8756202241320263
0.5000 0.2500 0.7500 100 -8.0255020254137506
0.5000 0.2500 0.7500 110 -8.2992565984666964
0.5000 0.2500 0.7500 120 -8.5127871441986223
0.5000 0.2500 0.7500 130 -9.1820286931089381
0.5000 0.2500 0.7500 140 -9.4341687135309993
0.5000 0.2500 0.7500 150 -9.7881747410347888
0.5000 0.2500 0.2500 100 -7.9317584390852662
0.5000 0.2500 0.2500 110 -8.5516326758509642
0.5000 0.2500 0.2500 120 -9.0019195153645146
0.5000 0.2500 0.2500 130 -9.218705809365348
0.5000 0.2500 0.2500 140 -9.6220603473329245
0.5000 0.2500 0.2500 150 -9.8782878841692465
0.5000 0.5000 0.0000 100 -7.7305767837791795
0.5000 0.5000 0.0000 110 -8.5159081831851307
0.5000 0.5000 0.0000 120 -8.5159081831851093
0.5000 0.5000 0.0000 130 -9.2980925243803405
0.5000 0.5000 0.0000 140 -9.7365344389174062
0.5000 0.5000 0.0000 150 -10.01668743831142
0.5000 0.5000 0.2500 100 -8.0236835637373538
0.5000 0.5000 0.2500 110 -8.4362576513283027
0.5000 0.5000 0.2500 120 -8.8982944809299713
0.5000 0.5000 0.2500 130 -9.2153613573659197
0.5000 0.5000 0.2500 140 -9.6006213453872498
0.5000 0.5000 0.2500 150 -9.9365670285442071
0.5000 0.5000 0.5000 100 -8.3134687781898613
0.5000 0.5000 0.5000 110 -8.6549347408080735
0.5000 0.5000 0.5000 120 -9.1055541316999875
0.5000 0.5000 0.5000 130 -9.4913851789809289
0.5000 0.5000 0.5000 140 -9.7179875693999236
0.5000 0.5000 0.5000 150 -9.8984365108846113
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