24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

chinagoodnes

新虫 (小有名气)

应助: 9 (幼儿园)
金币: 793.2
散金: 100
帖子: 111
在线: 95.7小时
虫号: 1523153
注册: 2011-12-04
专业: 凝聚态物性 II ：电子结构

[求助] pwscf 自洽计算，电子步难收敛的问题已有3人参与

各位虫友大家好，本人最近用pwscf做DFT+U+SOC（spin orbit coupling）计算，发现自洽计算，电子步很难收敛。以下贴出输入文件以及收敛情况，求各位虫友能够给点意见，谢谢！
（1）输入文件
&control
prefix = 'cn'
calculation = 'scf'
restart_mode = 'from_scratch'
wf_collect = .false.
tstress = .true.
tprnfor = .true.
outdir = './outdir'
wfcdir = './wfcdir'
pseudo_dir = './'
/
&system
ibrav = -12
A=5.4270000458
B=9.3950004578
C=5.614
cosAB=0
cosBC=0
cosAC=-0.3261786758
nat = 24
ntyp = 4
nbnd = 216
ecutwfc = 60.0
occupations  =  'smearing' ,
                  smearing  =  'gaussian' ,
                  degauss  =  0.01 ,
   lda_plus_u  = .true.,
   lda_plus_u_kind = 1,
Hubbard_U(1)=1.7 , Hubbard_U(2)=1.7 ,Hubbard_J(1,1)=0.6, Hubbard_J(1,2)=0.6
lspinorb=.true.,  noncolin=.true.,
starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5, starting_magnetization(3)=0, starting_magnetization(4)=0
/
&electrons
electron_maxstep = 200
conv_thr = 1.0d-6
mixing_mode = 'plain'
mixing_beta = 0.3
mixing_ndim = 8
diagonalization = 'david'
diago_david_ndim = 4
/
ATOMIC_SPECIES
  Ir1 192.217  Ir.rel-pbesol-n-rrkjus_psl.0.2.3.UPF
  Ir2 192.217  Ir.rel-pbesol-n-rrkjus_psl.0.2.3.UPF
  Na  22.98977 Na.rel-pbesol-spn-rrkjus_psl.0.2.UPF
  O 15.9994  O.rel-pbesol-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Ir1 0.500000000       0.166999996       0.000000000
Ir1 0.000000000       0.333000004       0.000000000
Ir2 0.500000000       0.833000004       0.000000000
Ir2 0.000000000       0.666999996       0.000000000
Na 0.000000000       0.000000000       0.000000000
Na 0.500000000       0.500000000       0.000000000
Na 0.500000000       0.000000000       0.500000000
Na 0.000000000       0.500000000       0.500000000
Na 0.500000000       0.340000004       0.500000000
Na 0.500000000       0.659999967       0.500000000
Na 0.000000000       0.840000033       0.500000000
Na 0.000000000       0.159999996       0.500000000
O 0.748000026       0.178000003       0.788999975
O 0.251999974       0.822000027       0.211000025
O 0.251999974       0.178000003       0.211000025
O 0.748000026       0.822000027       0.788999975
O 0.248000026       0.677999973       0.788999975
O 0.751999974       0.321999997       0.211000025
O 0.751999974       0.677999973       0.211000025
O 0.248000026       0.321999997       0.788999975
O 0.711000025       0.000000000       0.203999996
O 0.288999975       0.000000000       0.796000004
O 0.211000025       0.500000000       0.203999996
O 0.788999975       0.500000000       0.796000004
K_POINTS automatic
6 3 6 1 1 1

(2)收敛情况
estimated scf accuracy <    5.92167692 Ry
   estimated scf accuracy <    0.97254388 Ry
   estimated scf accuracy <    0.22957473 Ry
   estimated scf accuracy <    0.05303115 Ry
   estimated scf accuracy <    0.01821857 Ry
   estimated scf accuracy <    0.01087345 Ry
   estimated scf accuracy <    0.00752675 Ry
   estimated scf accuracy <    0.00439903 Ry
   estimated scf accuracy <    0.00976111 Ry
   estimated scf accuracy <    0.00971859 Ry
   estimated scf accuracy <    0.00379758 Ry
   estimated scf accuracy <    0.00549082 Ry
   estimated scf accuracy <    0.00292167 Ry
   estimated scf accuracy <    0.00297945 Ry
   estimated scf accuracy <    0.00296944 Ry
   estimated scf accuracy <    0.00357511 Ry
   estimated scf accuracy <    0.01859299 Ry
   estimated scf accuracy <    0.01614578 Ry
   estimated scf accuracy <    0.00284335 Ry
   estimated scf accuracy <    0.00220986 Ry
   estimated scf accuracy <    0.00199116 Ry
   estimated scf accuracy <    0.00394812 Ry
   estimated scf accuracy <    0.00187060 Ry
   estimated scf accuracy <    0.00109610 Ry
   estimated scf accuracy <    0.00136364 Ry
   estimated scf accuracy <    0.00148185 Ry
   estimated scf accuracy <    0.00149291 Ry
   estimated scf accuracy <    0.00128022 Ry
   estimated scf accuracy <    0.00126421 Ry
   estimated scf accuracy <    0.00119635 Ry
   estimated scf accuracy <    0.00154749 Ry
   estimated scf accuracy <    0.00087598 Ry
   estimated scf accuracy <    0.00177820 Ry
   estimated scf accuracy <    0.00173430 Ry
   estimated scf accuracy <    0.00212876 Ry
   estimated scf accuracy <    0.00153512 Ry
   estimated scf accuracy <    0.00131154 Ry
   estimated scf accuracy <    0.00139106 Ry
   estimated scf accuracy <    0.00202859 Ry
   estimated scf accuracy <    0.00183535 Ry
   estimated scf accuracy <    0.00110236 Ry
   estimated scf accuracy <    0.00125853 Ry
   estimated scf accuracy <    0.00114915 Ry
   estimated scf accuracy <    0.00165795 Ry
   estimated scf accuracy <    0.00070753 Ry
   estimated scf accuracy <    0.00103440 Ry
   estimated scf accuracy <    0.00076983 Ry
   estimated scf accuracy <    0.00106630 Ry
   estimated scf accuracy <    0.00138150 Ry
   estimated scf accuracy <    0.00135628 Ry
   estimated scf accuracy <    0.00139915 Ry
   estimated scf accuracy <    0.00081134 Ry
   estimated scf accuracy <    0.00133499 Ry
   estimated scf accuracy <    0.00158556 Ry
   estimated scf accuracy <    0.00161960 Ry
   estimated scf accuracy <    0.00244889 Ry
   estimated scf accuracy <    0.00166725 Ry
   estimated scf accuracy <    0.00116166 Ry
   estimated scf accuracy <    0.00171726 Ry
   estimated scf accuracy <    0.00207491 Ry
   estimated scf accuracy <    0.00207093 Ry
   estimated scf accuracy <    0.00175628 Ry
   estimated scf accuracy <    0.00173412 Ry
   estimated scf accuracy <    0.00170433 Ry
   estimated scf accuracy <    0.00257291 Ry
   estimated scf accuracy <    0.00199391 Ry
   estimated scf accuracy <    0.00193952 Ry
   estimated scf accuracy <    0.00126945 Ry
   estimated scf accuracy <    0.00125673 Ry
   estimated scf accuracy <    0.00157669 Ry
   estimated scf accuracy <    0.00227168 Ry
   estimated scf accuracy <    0.00152062 Ry
   estimated scf accuracy <    0.00120945 Ry
   estimated scf accuracy <    0.00156651 Ry
   estimated scf accuracy <    0.00143003 Ry
   estimated scf accuracy <    0.00160748 Ry
   estimated scf accuracy <    0.00118836 Ry
   estimated scf accuracy <    0.00122127 Ry
   estimated scf accuracy <    0.00120106 Ry
   estimated scf accuracy <    0.00130648 Ry
   estimated scf accuracy <    0.00136426 Ry
   estimated scf accuracy <    0.00122502 Ry
   estimated scf accuracy <    0.00108343 Ry
   estimated scf accuracy <    0.00265258 Ry
   estimated scf accuracy <    0.00159231 Ry
   estimated scf accuracy <    0.00161320 Ry
   estimated scf accuracy <    0.00260174 Ry
   estimated scf accuracy <    0.00144941 Ry
   estimated scf accuracy <    0.00233780 Ry
   estimated scf accuracy <    0.00184648 Ry
   estimated scf accuracy <    0.00132588 Ry
   estimated scf accuracy <    0.00134312 Ry
   estimated scf accuracy <    0.00209603 Ry
   estimated scf accuracy <    0.00163010 Ry
   estimated scf accuracy <    0.00135211 Ry
   estimated scf accuracy <    0.00140337 Ry
   estimated scf accuracy <    0.00312293 Ry
   estimated scf accuracy <    0.00176500 Ry
   estimated scf accuracy <    0.00268589 Ry
   estimated scf accuracy <    0.00249467 Ry
   estimated scf accuracy <    0.00185384 Ry
   estimated scf accuracy <    0.00217734 Ry
   estimated scf accuracy <    0.00245582 Ry
   estimated scf accuracy <    0.00263931 Ry
   estimated scf accuracy <    0.00214840 Ry
   estimated scf accuracy <    0.00271914 Ry
   estimated scf accuracy <    0.00272293 Ry
   estimated scf accuracy <    0.00298563 Ry
   estimated scf accuracy <    0.00203851 Ry
   estimated scf accuracy <    0.00216732 Ry
   estimated scf accuracy <    0.00206684 Ry
   estimated scf accuracy <    0.00200724 Ry
   estimated scf accuracy <    0.00224128 Ry
   estimated scf accuracy <    0.00211667 Ry
   estimated scf accuracy <    0.00197926 Ry
   estimated scf accuracy <    0.00278075 Ry
   estimated scf accuracy <    0.00333196 Ry
   estimated scf accuracy <    0.00381661 Ry
   estimated scf accuracy <    0.00543998 Ry
   estimated scf accuracy <    0.00134101 Ry
   estimated scf accuracy <    0.00277809 Ry
   estimated scf accuracy <    0.00150992 Ry
   estimated scf accuracy <    0.00186318 Ry
   estimated scf accuracy <    0.00211254 Ry
   estimated scf accuracy <    0.00230520 Ry
   estimated scf accuracy <    0.00370439 Ry
   estimated scf accuracy <    0.00280689 Ry
   estimated scf accuracy <    0.00329003 Ry
   estimated scf accuracy <    0.00212648 Ry
   estimated scf accuracy <    0.00252098 Ry
   estimated scf accuracy <    0.00208129 Ry
   estimated scf accuracy <    0.00248616 Ry
   estimated scf accuracy <    0.00285185 Ry
   estimated scf accuracy <    0.00380639 Ry
   estimated scf accuracy <    0.00595663 Ry
   estimated scf accuracy <    0.00609239 Ry
   estimated scf accuracy <    0.00361332 Ry
   estimated scf accuracy <    0.00378039 Ry
   estimated scf accuracy <    0.00298567 Ry
   estimated scf accuracy <    0.00335279 Ry
   estimated scf accuracy <    0.00249541 Ry
   estimated scf accuracy <    0.00404341 Ry
   estimated scf accuracy <    0.00366412 Ry
   estimated scf accuracy <    0.00417476 Ry
   estimated scf accuracy <    0.00352050 Ry
   estimated scf accuracy <    0.01228127 Ry
   estimated scf accuracy <    0.00297789 Ry
   estimated scf accuracy <    0.00405888 Ry
   estimated scf accuracy <    0.00385294 Ry
   estimated scf accuracy <    0.00480060 Ry
   estimated scf accuracy <    0.00496324 Ry
   estimated scf accuracy <    0.00415109 Ry
   estimated scf accuracy <    0.00296269 Ry
   estimated scf accuracy <    0.00300026 Ry
   estimated scf accuracy <    0.00499471 Ry
   estimated scf accuracy <    0.00336766 Ry
   estimated scf accuracy <    0.00349984 Ry
   estimated scf accuracy <    0.00528050 Ry
   estimated scf accuracy <    0.00362642 Ry
   estimated scf accuracy <    0.00364593 Ry
   estimated scf accuracy <    0.00533317 Ry
   estimated scf accuracy <    0.00348740 Ry
   estimated scf accuracy <    0.00489642 Ry
   estimated scf accuracy <    0.02135842 Ry
   estimated scf accuracy <    0.00341085 Ry
   estimated scf accuracy <    0.00718359 Ry
   estimated scf accuracy <    0.00377118 Ry
   estimated scf accuracy <    0.02611920 Ry
   estimated scf accuracy <    0.00336025 Ry
   estimated scf accuracy <    0.00411045 Ry
   estimated scf accuracy <    0.00334764 Ry
   estimated scf accuracy <    0.00368985 Ry
   estimated scf accuracy <    0.00319746 Ry
   estimated scf accuracy <    0.00965470 Ry
   estimated scf accuracy <    0.00685133 Ry
   estimated scf accuracy <    0.00442885 Ry
   estimated scf accuracy <    0.00397514 Ry
   estimated scf accuracy <    0.01779225 Ry
   estimated scf accuracy <    0.00572820 Ry
   estimated scf accuracy <    0.00550507 Ry
   estimated scf accuracy <    0.00554672 Ry
   estimated scf accuracy <    0.00374998 Ry
   estimated scf accuracy <    0.00729374 Ry
   estimated scf accuracy <    0.00522458 Ry

回复此楼

» 猜你喜欢

上海工程技术大学【激光智能制造】课题组招收硕士已经有6人回复
带资进组求博导收留已经有11人回复
自荐读博已经有5人回复
求个博导看看已经有16人回复
上海工程技术大学张培磊教授团队招收博士生已经有4人回复
求助院士们，这个如何合成呀已经有4人回复
临港实验室与上科大联培博士招生1名已经有9人回复
写了一篇“相变储能技术在冷库中应用”的论文，论文内容以实验为主，投什么期刊合适？已经有6人回复
最近几年招的学生写论文不引自己组发的文章已经有11人回复
中科院杭州医学所招收博士生一名（生物分析化学、药物递送）已经有3人回复

» 本主题相关价值贴推荐，对您同样有帮助:

pwscf收敛速度，参数调节与赝势已经有19人回复
请教大家关于一个自洽出错的问题Input/output error 已经有8人回复
强关联磁性体系SCF不收敛已经有11人回复
pwscf计算收敛太慢已经有5人回复
新手求助pwscf的进行磁性运算和LDA+U运算已经有35人回复
算例第一个时间步就不收敛？已经有14人回复
pwscf是如何计算debye温度的已经有7人回复
关于赝势与自洽计算已经有15人回复
pwscf 拉曼光谱计算只能用LDA的PZ 已经有10人回复
请问用pwscf可以计算光学性质吗？已经有8人回复
PWscf计算homo lumo或者valence conduction band，问题已解决已经有14人回复
pwscf 收敛性测试问题已经有16人回复
【分享】PWscf 4.3正式版发布已经有18人回复
【已解决】【求助】为何PWscf不能得到类似于CASTEP那样的收敛测试曲线呢？已经有14人回复
【求助】求助pwscf一些参数的物理意义和设定经验已经有13人回复
【讨论】自洽计算与非自洽计算的含义、所做的工作已经有10人回复
【求助】计算不收敛怎么办？已经有4人回复
【求助】静态自洽计算读WAVECAR有用吗？已经有9人回复
【求助】请教PWSCF晶体建模和自洽计算，不收敛已经有21人回复

1楼 2014-06-09 00:57:49

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

chinagoodnes

新虫 (小有名气)

应助: 9 (幼儿园)
金币: 793.2
散金: 100
帖子: 111
在线: 95.7小时
虫号: 1523153
注册: 2011-12-04
专业: 凝聚态物性 II ：电子结构

引用回帖:

2楼: Originally posted by goldenfisher at 2014-06-09 23:48:28
最明显的一个问题是，你用的是超软pp，结果你的设置成了模守恒。要在ecutwfc=60后面加上ecutrho=600。
另外，spin orbit计算应该需要你的pp包含这一项。看你的好像是包括了，用的rel类型。先试试看上面的。

高手你好，我试了试把电荷截断改成了波函数截断的10倍，还是没能到收敛，连一次自洽计算都不能完成。另外我还尝试着调节 mixing_beta到0.2还有初始磁矩的大小，结果前后的能量差都是在0.001Ry附近震荡，收敛性极差，不知道高手能否给点建议，我再尝试尝试，这两天被这个问题搞得头晕脑涨的。。多谢啦！